Crystallography Open Database

Information card for entry 1513823

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Structure parameters

Formula	C29 H34 O11
Calculated formula	C29 H34 O11
SMILES	O[C@@]12O[C@H]([C@H]3C(=O)[C@@]4(O)O[C@@]23CC[C@](C)(C(=O)[C@@H](/C=C\2OC(=O)C(=C2)C)C)C4)C[C@@H]2[C@]31[C@H](OC2(C)C)CC(=O)O3
Title of publication	Structural Characterization and Antioxidative Activity of Lancifonins: Unique Nortriterpenoids from Schisandra lancifolia.
Authors of publication	Shi, Yi-Ming; Yang, Jie; Xu, Li; Li, Xiao-Nian; Shang, Shan-Zhai; Cao, Peng; Xiao, Wei-Lie; Sun, Han-Dong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1370 - 1373
a	11.6577 ± 0.0002 Å
b	12.319 ± 0.0002 Å
c	18.3198 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2630.93 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0278
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	1513823.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513823.cif
106790	2014-03-16	cif/ Adding structures of 1513823 via cif-deposit CGI script.	1513823.cif