Crystallography Open Database

Information card for entry 1514172

Preview

Coordinates	1514172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 Cl O4
Calculated formula	C9 H13 Cl O4
SMILES	Cl[C@H]([C@@H](O)[C@H](O)[C@@H]1OC(=O)C(=C1)C)C
Title of publication	Diterpene Glycosides and Polyketides from Xylotumulus gibbisporus.
Authors of publication	Chang, Ya-Chih; Lu, Chung-Kuang; Chiang, Yin-Ru; Wang, Guei-Jane; Ju, Yu-Ming; Kuo, Yueh-Hsiung; Lee, Tzong-Huei
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	4
Pages of publication	751 - 757
a	9.6443 ± 0.0006 Å
b	4.7764 ± 0.0003 Å
c	11.5683 ± 0.0007 Å
α	90°
β	94.929 ± 0.005°
γ	90°
Cell volume	530.92 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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