Crystallography Open Database

Information card for entry 1517408

Preview

Coordinates	1517408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Cl O2
Calculated formula	C11 H11 Cl O2
SMILES	Clc1ccc([C@@H]2C[C@H](OC2=O)C)cc1
Title of publication	Small Changes Result in Large Differences: Discovery of (-)-Incrustoporin Derivatives as Novel Antiviral and Antifungal Agents.
Authors of publication	Lu, Aidang; Wang, Jinjin; Liu, Tengjiao; Han, Jian; Li, Yinhui; Su, Min; Chen, Jianxin; Zhang, Hui; Wang, Lizhong; Wang, Qingmin
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2014
Journal volume	62
Journal issue	35
Pages of publication	8799 - 8807
a	6.1375 ± 0.0012 Å
b	7.7099 ± 0.0015 Å
c	20.954 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	991.5 ± 0.3 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	0.0422
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1517408.cif
123047	2014-09-06	cif/ Updating files of 1517408 Original log message: Adding full bibliography for 1517408.cif.	1517408.cif
122314	2014-08-21	cif/ Adding structures of 1517408 via cif-deposit CGI script.	1517408.cif