Crystallography Open Database

Information card for entry 7219030

7219029 << 7219030 >> 7219031

Preview

Structure parameters

Formula	C31 H44 O11
Calculated formula	C31 H44 O11
SMILES	O1[C@]23[C@@H](O)[C@H](C[C@H]3[C@]3(O)[C@@H]([C@@H]1[C@](O)([C@H]2O)CO)[C@@H](OC(=O)c1ccccc1)[C@@](O)(C[C@H]3C)C(=C)C)C.O=C(OCC)C
Title of publication	Neogenkwanines A–H: Daphnane-Type Diterpenes Containing 4,7 or 4,6-Ether Group from the Flower Bud of Daphne genkwa
Authors of publication	Li, Lingzhi; Song, shao-jiang; gao, pinyi; Li, Feifei; Wang, Lihui; liu, Qingbo; Huang, Xiaoxiao; Li, Danqi; Sun, Yu
Journal of publication	RSC Adv.
Year of publication	2014
a	11.7035 ± 0.0007 Å
b	12.7664 ± 0.0009 Å
c	21.1157 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3154.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0448
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219030.cif
180521	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219030.cif
128174	2014-12-06	cif/ Adding structures of 7219030 via cif-deposit CGI script.	7219030.cif