Crystallography Open Database

Information card for entry 4031308

Preview

Coordinates	4031308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 B F4 N3 O
Calculated formula	C19 H24 B F4 N3 O
SMILES	[C@]12([C@@H]3[C@H]([C@@H](CC1)C2(C)C)n1c(CO3)n[n+](c1)c1ccccc1)C.[B](F)(F)(F)[F-]
Title of publication	Enantioselective Synthesis of Chromanones Bearing Quaternary Substituted Stereocenters Catalyzed by (1R)-Camphor-Derived N-Heterocyclic Carbenes.
Authors of publication	Rafiński, Zbigniew; Kozakiewicz, Anna
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7468 - 7476
a	6.874 ± 0.001 Å
b	7.057 ± 0.001 Å
c	21.567 ± 0.004 Å
α	95.44 ± 0.03°
β	96.09 ± 0.03°
γ	110.21 ± 0.03°
Cell volume	966.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1616
Residual factor for significantly intense reflections	0.0942
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.304
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
176428 (current)	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.	4031308.cif
154694	2015-09-06	cif/ Updating files of 4031308 Original log message: Adding full bibliography for 4031308.cif.	4031308.cif
152385	2015-07-22	cif/ Adding structures of 4031308 via cif-deposit CGI script.	4031308.cif