Crystallography Open Database

Information card for entry 7108783

Preview

Coordinates	7108783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Cl F3 N2 O5 P
Calculated formula	C19 H19 Cl F3 N2 O5 P
SMILES	Clc1cc2[C@](P(=O)(OC)OC)(NC(=O)N(c2cc1)Cc1ccc(OC)cc1)C(F)(F)F
Title of publication	Quinine-thiourea catalyzed enantioselective hydrophosphonylation of trifluoromethyl 2(1H)-quinazolinones
Authors of publication	Hexin Xie; Aiguo Song; Xinshuai Zhang; Xiaobei Chen; Hao Li; Chunquan Sheng; Wei Wang
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	49
Pages of publication	928
a	9.6899 ± 0.001 Å
b	10.8171 ± 0.0012 Å
c	19.58 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2052.3 ± 0.4 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	7
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	0.0315
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180191 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/87.	7108783.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7108783.cif
70867	2013-01-10	cif/ Adding structures of 7108783 via cif-deposit CGI script.	7108783.cif