Crystallography Open Database

Information card for entry 4030536

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Structure parameters

Formula	C23 H38 O4
Calculated formula	C23 H38 O4
SMILES	O1O[C@@]2(O)[C@H](C[C@H](CC=C(C)C)[C@]3(C)[C@@]2(C(=O)C(C)C)[C@@H](CC3)C1(C)C)C.O1O[C@]2(O)[C@@H](C[C@@H](CC=C(C)C)[C@@]3(C)[C@]2(C(=O)C(C)C)[C@H](CC3)C1(C)C)C
Title of publication	Systemic Study on the Biogenic Pathways of Yezo'otogirins: Total Synthesis and Antitumor Activities of (±)-Yezo'otogirin C and Its Structural Analogues.
Authors of publication	Yang, Wei; Cao, Jingming; Zhang, Mengxun; Lan, Rongfeng; Zhu, Lizhi; Du, Guangyan; He, Shuzhong; Lee, Chi-Sing
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	2
Pages of publication	836
a	32.0238 ± 0.0005 Å
b	16.1168 ± 0.0002 Å
c	8.624 ± 0.0006 Å
α	90°
β	101.794 ± 0.007°
γ	90°
Cell volume	4357.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0522
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030536.cif
178484	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030536.cif
130316	2015-02-03	cif/ Adding structures of 4030536 via cif-deposit CGI script.	4030536.cif