Crystallography Open Database

Information card for entry 7217624

Preview

Structure parameters

Formula	C19 H24 Cl2 O3
Calculated formula	C19 H24 Cl2 O3
SMILES	Clc1cc(Cl)c(C[C@]2(C(=O)OCC)CCC[C@@]2(O)CC(=C)C)cc1.Clc1cc(Cl)c(C[C@@]2(C(=O)OCC)CCC[C@]2(O)CC(=C)C)cc1
Title of publication	Indium-assisted aluminium-based stereoselective allylation of prostereogenic α, α-disubstituted cycloalkanones and imines
Authors of publication	Reddy, Chennakesava; Srinivasarao, Arulananda Babu; Aslam, Nayyar Ahmad
Journal of publication	RSC Advances
Year of publication	2014
a	9.5268 ± 0.0004 Å
b	11.1801 ± 0.0006 Å
c	11.2526 ± 0.0005 Å
α	61.212 ± 0.002°
β	66.057 ± 0.002°
γ	71.403 ± 0.003°
Cell volume	948.53 ± 0.08 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217624.cif
180507	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217624.cif
121531	2014-08-07	cif/ Adding structures of 7217624, 7217625 via cif-deposit CGI script.	7217624.cif