Crystallography Open Database

Information card for entry 1545174

Preview

Coordinates	1545174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 B Cl O3
Calculated formula	C15 H12 B Cl O3
SMILES	Clc1ccc(C(=O)C[C@H]2OB(O)c3c2cccc3)cc1
Title of publication	Organocatalytic, enantioselective synthesis of benzoxaboroles via Wittig/oxa-Michael reaction Cascade of α-formyl boronic acids.
Authors of publication	Hazra, Gurupada; Maity, Sanjay; Bhowmick, Sudipto; Ghorai, Prasanta
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	3026 - 3030
a	13.0121 ± 0.001 Å
b	5.2339 ± 0.0004 Å
c	19.82 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1349.82 ± 0.18 Å³
Cell temperature	142 ± 2 K
Ambient diffraction temperature	142 ± 2 K
Number of distinct elements	5
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	0.0551
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
196337 (current)	2017-05-06	cif/ Updating files of 1545174 Original log message: Adding full bibliography for 1545174.cif.	1545174.cif
194997	2017-04-05	cif/ Updating files of 1545174 Original log message: Adding full bibliography for 1545174.cif.	1545174.cif
191143	2017-01-31	cif/ Adding structures of 1545174 via cif-deposit CGI script.	1545174.cif