Crystallography Open Database

Information card for entry 1545997

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Structure parameters

Formula	C21 H23 N O6
Calculated formula	C21 H23 N O6
SMILES	O1[C@@]23C(=C[C@@H]1C(=O)C=C2)c1c(cc(OC)c(OC)c1OC)CC[C@@H]3NC(=O)C
Title of publication	Enantioselective Total Synthesis of (–)-Colchicine, (+)-Demecolcinone and Metacolchicine: Determination of the Absolute Configurations of the Latter Two Alkaloids
Authors of publication	Chen, Bo; Liu, Xin; Hu, Ya-Jian; Zhang, Dongmei; Deng, Lijuan; Lu, Jieyu; Min, Long; Ye, Wen-Cai; Li, Chuang-Chuang
Journal of publication	Chem. Sci.
Year of publication	2017
a	8.76 ± 0.003 Å
b	13.957 ± 0.005 Å
c	16.322 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1995.6 ± 1.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.24
Weighted residual factors for all reflections included in the refinement	0.2659
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545997.cif
196548	2017-05-06	cif/ Adding structures of 1545997, 1545998 via cif-deposit CGI script.	1545997.cif