Crystallography Open Database

Information card for entry 1513396

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Structure parameters

Formula	C21 H24 O9
Calculated formula	C21 H24 O9
SMILES	O1CC=C2[C@@]3(C1=O)[C@H]1O[C@H]([C@@H]2[C@H](O)[C@]2(C4=C1COC(=O)C4=CO[C@@H]2O)[C@H]3C)C.OC.O1CC=C2[C@]3(C1=O)[C@@H]1O[C@@H]([C@H]2[C@@H](O)[C@@]2(C4=C1COC(=O)C4=CO[C@H]2O)[C@@H]3C)C.OC
Title of publication	LC-MS Guided Isolation of (±)-Sweriledugenin A, a Pair of Enantiomeric Lactones, from Swertia leducii.
Authors of publication	Geng, Chang-An; Chen, Xing-Long; Zhou, Ning-Jia; Chen, Hao; Ma, Yun-Bao; Huang, Xiao-Yan; Zhang, Xue-Mei; Chen, Ji-Jun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	370 - 373
a	12.7431 ± 0.0004 Å
b	11.7643 ± 0.0004 Å
c	12.0525 ± 0.0004 Å
α	90°
β	90.799 ± 0.001°
γ	90°
Cell volume	1806.66 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.1056
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.2894
Weighted residual factors for all reflections included in the refinement	0.2912
Goodness-of-fit parameter for all reflections included in the refinement	1.445
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513396.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513396.cif
104486	2014-03-11	cif/ Adding structures of 1513396 via cif-deposit CGI script.	1513396.cif