Crystallography Open Database

Information card for entry 4117939

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Structure parameters

Formula	C32 H37 N O4 S
Calculated formula	C32 H37 N O4 S
SMILES	S(=O)(=O)(n1c2ccccc2c(c1)/C=C\1[C@]23[C@@](CCC1=C)(C)[C@@H](C)CC[C@H]2O[C@H](OCC)C3)c1ccccc1.S(=O)(=O)(n1c2ccccc2c(c1)/C=C\1[C@@]23[C@](CCC1=C)(C)[C@H](C)CC[C@@H]2O[C@@H](OCC)C3)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	8.0406 ± 0.001 Å
b	9.7562 ± 0.0012 Å
c	17.27 ± 0.002 Å
α	91.331 ± 0.002°
β	94.771 ± 0.002°
γ	90.583 ± 0.002°
Cell volume	1349.6 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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.	4117939.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.	4117939.cif
75077	2013-03-06	cif/ Adding structures of 4117939 via cif-deposit CGI script.	4117939.cif