Crystallography Open Database

Information card for entry 1543852

Preview

Coordinates	1543852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl O3
Calculated formula	C16 H13 Cl O3
SMILES	Clc1ccc2O[C@H]([C@](O)(C(=O)c2c1)c1ccccc1)C
Title of publication	Stereodivergent Synthesis of Chromanones and Flavanones via Intramolecular Benzoin Reaction.
Authors of publication	Wen, Genfa; Su, Yingpeng; Zhang, Guoxiang; Lin, Qiqiao; Zhu, Yujin; Zhang, Qianqian; Fang, Xinqiang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	3980 - 3983
a	11.829 ± 0.002 Å
b	12.023 ± 0.002 Å
c	19.877 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2826.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0339
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
187962 (current)	2016-11-06	cif/ Updating files of 1543852 Original log message: Adding full bibliography for 1543852.cif.	1543852.cif
185038	2016-08-06	cif/ Adding structures of 1543852 via cif-deposit CGI script.	1543852.cif