Crystallography Open Database

Information card for entry 1508252

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Structure parameters

Formula	C20 H29 Cl O5
Calculated formula	C20 H29 Cl O5
SMILES	Cl[C@H]([C@@](O)(C(=O)O[C@@H]1[C@]2(O[C@@]3(C=C(C[C@@H]3C2=O)C)[C@@H](C1)C(C)C)C)C)C
Title of publication	Isolation, Characterization, and NO Inhibitory Activities of Sesquiterpenes from Blumea balsamifera.
Authors of publication	Xu, Jing; Jin, Da-Qing; Liu, Cuizhou; Xie, Chunfeng; Guo, Yuanqiang; Fang, Lingzhi
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2012
Journal volume	60
Journal issue	32
Pages of publication	8051 - 8058
a	9.958 ± 0.0012 Å
b	11.116 ± 0.0016 Å
c	18.302 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2025.9 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
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	0.0313
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508252.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.	1508252.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508252.cif
66242	2012-09-09	cif/ Adding structures of 1508252 via cif-deposit CGI script.	1508252.cif