Crystallography Open Database

Information card for entry 7221935

7221934 << 7221935 >> 7221936

Preview

Coordinates	7221935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 B N O2
Calculated formula	C21 H20 B N O2
SMILES	O([B]1(Oc2ccccc2C=[N]1Cc1ccccc1)c1ccccc1)C
Title of publication	Insights on the Petasis Borono-Mannich Multicomponent Reaction Mechanism
Authors of publication	A. D. Neto, Brenno; Souza, Roberto; Bataglion, Giovana A.; Ferreira, Davi A. C.; Gatto, Claudia C.; Eberlin, Marcos N.
Journal of publication	RSC Adv.
Year of publication	2015
a	9.759 ± 0.0003 Å
b	10.0001 ± 0.0003 Å
c	10.2662 ± 0.0004 Å
α	107.921 ± 0.002°
β	100.656 ± 0.002°
γ	104.952 ± 0.002°
Cell volume	882.11 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	7221935.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221935.cif
153787	2015-08-29	cif/ Adding structures of 7221935 via cif-deposit CGI script.	7221935.cif