Crystallography Open Database

Information card for entry 4117941

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Structure parameters

Formula	C30 H31 N O4 S
Calculated formula	C30 H31 N O4 S
SMILES	S(=O)(=O)(n1c2c(cc3[C@]45C[C@H](O)O[C@H]4CC[C@H]([C@@]5(CCc3c2)C)C)c2ccccc12)c1ccccc1.S(=O)(=O)(n1c2c(cc3[C@@]45C[C@@H](O)O[C@@H]4CC[C@@H]([C@]5(CCc3c2)C)C)c2ccccc12)c1ccccc1
Title of publication	Total Syntheses of Anominine and Tubingensin A
Authors of publication	Ming Bian; Zhen Wang; Xiaochun Xiong; Yu Sun; Carlo Matera; K. C. Nicolaou; Ang Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8078 - 8081
a	13.4405 ± 0.0014 Å
b	8.5144 ± 0.0009 Å
c	22.05 ± 0.002 Å
α	90°
β	94.138 ± 0.002°
γ	90°
Cell volume	2516.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1387
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117941.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117941.cif
75079	2013-03-06	cif/ Adding structures of 4117941 via cif-deposit CGI script.	4117941.cif