Crystallography Open Database

Information card for entry 7247938

Preview

Coordinates	7247938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.66667 H21 Cl N2 O3.33333
Calculated formula	C28.6667 H21 Cl N2 O3.33333
SMILES	Clc1ccc([C@]2(NC(=O)c3c2cccc3)c2c3n(c4c(cccc4)cc3)cc2C(=O)OC)cc1.OCC
Title of publication	Enantioselective synthesis of α-tetrasubstituted (1-indolizinyl) (diaryl)-methanamines via chiral phosphoric acid catalysis
Authors of publication	Zhong, Jialing; Pan, Rihuang; Lin, Xufeng
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	2
Pages of publication	1106 - 1113
a	24.5506 ± 0.0014 Å
b	14.4941 ± 0.0004 Å
c	24.966 ± 0.0013 Å
α	90°
β	125.773 ± 0.008°
γ	90°
Cell volume	7207.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7247938.cif
288627	2024-01-03	cif/ Adding structures of 7247938 via cif-deposit CGI script.	7247938.cif