Crystallography Open Database

Information card for entry 7229476

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Structure parameters

Formula	C29 H36 O6
Calculated formula	C29 H36 O6
SMILES	O=C(OCC)C.O(C)c1c(O)c(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H]3C(=C[C@H]2[C@H](C3)C(C)C)C)c(OC)cc1O
Title of publication	Isolation, structure elucidation, and KDD study of (−)-Celosine, a new skeleton with potent anti-atherosclerosis activity
Authors of publication	Sun, Zhenliang; Lv, Zhiliang; Hu, Bin; Zhang, Jifa; Du, Peng; Wang, Man; Xiao, Linlin; Yang, Peiming
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	80
Pages of publication	50875
a	16.1444 ± 0.0009 Å
b	16.5294 ± 0.0009 Å
c	19.7875 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5280.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	172.99 K
Number of distinct elements	3
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	0.0541
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229476.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7229476.cif
202517	2017-11-02	cif/ Adding structures of 7229476 via cif-deposit CGI script.	7229476.cif