Crystallography Open Database

Information card for entry 7118170

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Structure parameters

Formula	C23 H22 Cl N O3
Calculated formula	C23 H22 Cl N O3
SMILES	Clc1ccc(N2[C@@](C(=O)OCc3ccccc3)(C(=O)C3=C2CCCC3)C)cc1
Title of publication	Asymmetric synthesis of 1H-pyrrol-3(2H)-ones from 2,3-diketoesters by combination of aldol condensation with benzilic acid rearrangement
Authors of publication	Qiang Sha; Hadi Arman; Michael P. Doyle
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	108
a	9.258 ± 0.002 Å
b	9.554 ± 0.002 Å
c	22.789 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2015.7 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.0444
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118170.cif
171607	2015-12-18	cif/ Adding structures of 7118169, 7118170 via cif-deposit CGI script.	7118170.cif