Crystallography Open Database

Information card for entry 7111651

Preview

Coordinates	7111651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 O2 P
Calculated formula	C19 H21 O2 P
SMILES	P(=O)(c1ccccc1)(c1ccccc1)[C@@]1(CCCC(=O)C1)C
Title of publication	Enantioselective organocatalytic phospha-Michael reaction of α,β-unsaturated ketones
Authors of publication	Wen, Shigang; Li, Pengfei; Wu, Haibo; Yu, Feng; Liang, Xinmiao; Ye, Jinxing
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4806 - 4808
a	6.3328 ± 0.0002 Å
b	9.3463 ± 0.0003 Å
c	28.2033 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1669.3 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0309
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111651.cif
96716	2014-01-29	cif/ Adding structures of 7111651, 7111652 via cif-deposit CGI script.	7111651.cif