
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_MALRAT
_audit_creation_date 2005-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MALRAT
_database_code_depnum_ccdc_archive 'CCDC 249796'
_chemical_formula_sum 'C31 H38 N4 O6'
_chemical_formula_moiety
;
C31 H38 N4 O6
;
_journal_coden_Cambridge 1291
_journal_year 2005
_journal_page_first 1293
_journal_name_full 'Eur.J.Org.Chem. '
loop_
_publ_author_name
"V.Maurizot"
"C.Dolain"
"I.Huc"
_chemical_name_systematic
;
2-(Benzyloxycarbonylamino)-6-(4-(n-decyloxy)-6-(methxoycarbonyl)-2-pyridylcarb
onylamino)pyridine
;
_chemical_melting_point 411.15
_cell_volume   1490.152
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.254
_exptl_special_details
;
Melting point range 411.15-413.15K

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 296
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0462
_refine_ls_wR_factor_gt 0.0462
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.131(1)
_cell_length_b 10.991(2)
_cell_length_c 18.612(2)
_cell_angle_alpha 74.70(1)
_cell_angle_beta 81.13(1)
_cell_angle_gamma 68.55(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.2388(2) 1.03570(16) -0.30436(9)
C2 C -0.1411(2) 1.05884(17) -0.25838(10)
H1 H -0.09100 0.99160 -0.21770
C3 C -0.1171(3) 1.18155(18) -0.27243(12)
H2 H -0.05100 1.19630 -0.24110
C4 C -0.1905(3) 1.28184(19) -0.33242(13)
H3 H -0.17410 1.36420 -0.34170
C5 C -0.2879(3) 1.2598(2) -0.37835(12)
H4 H -0.33790 1.32740 -0.41890
C6 C -0.3121(3) 1.13801(19) -0.36465(11)
H5 H -0.37850 1.12400 -0.39620
C7 C -0.2738(2) 0.90695(17) -0.29251(10)
H6 H -0.39930 0.92260 -0.28100
H7 H -0.23910 0.87320 -0.33780
O1 O -0.17551(15) 0.80987(10) -0.23225(6)
C8 C -0.2039(2) 0.69220(15) -0.21429(9)
O2 O -0.3070(2) 0.66906(14) -0.24298(8)
N1 N -0.09814(18) 0.60725(12) -0.15876(7)
H8 H -0.022(2) 0.6330(18) -0.1462(10)
C9 C -0.08914(19) 0.47504(14) -0.12473(8)
N2 N 0.04030(16) 0.41095(11) -0.07804(7)
C10 C 0.06005(19) 0.28428(14) -0.04193(8)
C11 C -0.0481(2) 0.21720(15) -0.05024(9)
H9 H -0.03200 0.12930 -0.02430
C12 C -0.1802(2) 0.28649(16) -0.09856(10)
H10 H -0.25560 0.24460 -0.10530
C13 C -0.2042(2) 0.41692(16) -0.13744(10)
H11 H -0.29320 0.46350 -0.17050
N3 N 0.20113(18) 0.22787(12) 0.00456(7)
H12 H 0.260(2) 0.2759(18) 0.0080(9)
C14 C 0.2693(2) 0.09884(14) 0.04351(9)
O3 O 0.21253(17) 0.00997(11) 0.04501(8)
C15 C 0.42699(19) 0.07221(14) 0.08583(8)
N4 N 0.48441(16) 0.17398(11) 0.07942(7)
C16 C 0.62411(19) 0.14660(14) 0.11875(8)
C17 C 0.7053(2) 0.02395(15) 0.16439(9)
H13 H 0.80160 0.01060 0.19050
C18 C 0.6407(2) -0.07994(14) 0.17082(9)
C19 C 0.4997(2) -0.05526(14) 0.12974(9)
H14 H 0.45460 -0.12260 0.13150
C20 C 0.6948(2) 0.25797(14) 0.11292(8)
O4 O 0.59333(14) 0.37366(10) 0.07449(6)
C21 C 0.6552(2) 0.48509(16) 0.06466(10)
H15 H 0.57340 0.56470 0.03660
H16 H 0.76960 0.46580 0.03820
H17 H 0.66390 0.49870 0.11260
O5 O 0.82802(15) 0.24219(11) 0.14021(7)
O6 O 0.72076(16) -0.19718(10) 0.21813(7)
C22 C 0.6538(2) -0.30523(15) 0.22642(10)
H18 H 0.67270 -0.33300 0.17960
H19 H 0.52760 -0.27520 0.23980
C23 C 0.7481(2) -0.42081(16) 0.28606(10)
H20 H 0.72120 -0.39470 0.33360
H21 H 0.87490 -0.44530 0.27460
C24 C 0.6916(3) -0.54064(16) 0.29161(10)
H22 H 0.56350 -0.51200 0.29820
H23 H 0.72590 -0.56870 0.24460
C25 C 0.7676(3) -0.66047(17) 0.35390(11)
H24 H 0.72350 -0.63560 0.40130
H25 H 0.89530 -0.68450 0.35030
C26 C 0.7223(3) -0.78214(18) 0.35278(11)
H26 H 0.59470 -0.75610 0.35290
H27 H 0.77270 -0.80990 0.30650
C27 C 0.7864(3) -0.90032(18) 0.41682(11)
H28 H 0.73910 -0.87190 0.46310
H29 H 0.91440 -0.92830 0.41570
C28 C 0.7362(3) -1.01959(19) 0.41680(12)
H30 H 0.60830 -0.99080 0.41660
H31 H 0.78580 -1.04900 0.37090
C29 C 0.7959(3) -1.13758(19) 0.48147(12)
H32 H 0.92350 -1.16490 0.48220
H33 H 0.74460 -1.10830 0.52730
C30 C 0.7502(4) -1.2569(2) 0.48159(16)
H34 H 0.80610 -1.28890 0.43700
H35 H 0.62320 -1.22890 0.47870
C31 C 0.8035(5) -1.3715(3) 0.54798(18)
H36 H 0.76510 -1.44220 0.54400
H37 H 0.74950 -1.34140 0.59270
H38 H 0.93000 -1.40430 0.54980
#END
