Crystallography Open Database

Information card for entry 1506240

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Structure parameters

Formula	C40 H32 N2
Calculated formula	C40 H32 N2
SMILES	N(=C\C=C\c1ccccc1)/[C@@H]([C@H](/N=C/C=C/c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12.N(=C\C=C\c1ccccc1)/[C@H]([C@@H](/N=C/C=C/c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12
Title of publication	Substrate-directed stereoselectivity in vicinal diamine-catalyzed synthesis of warfarin.
Authors of publication	Kim, Hyunwoo; Yen, Cindy; Preston, Philippa; Chin, Jik
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5239 - 5242
a	36.957 ± 0.003 Å
b	9.8273 ± 0.0009 Å
c	16.7524 ± 0.0017 Å
α	90°
β	104.949 ± 0.004°
γ	90°
Cell volume	5878.3 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1834
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.1979
Weighted residual factors for all reflections included in the refinement	0.2497
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506240.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506240.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506240.cif
48113	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506240 via cif-deposit CGI script.	1506240.cif