Crystallography Open Database

Information card for entry 7218940

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Structure parameters

Formula	C22 H28 O6
Calculated formula	C22 H28 O6
SMILES	O(CC)C[C@H]1C(=O)[C@@]23[C@H]([C@]45C(C(C)([C@H](OC4)CC5=O)C)=C(O)C3=O)CC[C@@H]1C2
Title of publication	Laxiflorol A, the first example of 7,8:15,16-di-seco-15-nor-21-homo-ent-kauranoid from Isodon eriocalyx var. laxiflora
Authors of publication	Wang, Wei-Guang; Tang, Jian-Wei; Shi, Yi-Ming; Du, Xue; Li, Xiao-Nian; Wu, Hai-Yan; Jiang, Hua-Yi; Li, Yan; Pu, Jian-Xin; Sun, Han-Dong
Journal of publication	RSC Adv.
Year of publication	2014
a	9.4749 ± 0.0003 Å
b	11.6421 ± 0.0003 Å
c	17.1244 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1888.95 ± 0.09 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	0.0354
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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.	7218940.cif
180520	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 7/21/89.	7218940.cif
127973	2014-11-28	cif/ Adding structures of 7218940 via cif-deposit CGI script.	7218940.cif