Crystallography Open Database

Information card for entry 7115938

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Structure parameters

Formula	C19 H14 Cl N O3
Calculated formula	C19 H14 Cl N O3
SMILES	Clc1c2[C@@]3(OC=CC(=O)C3)C(=O)N(Cc3ccccc3)c2ccc1
Title of publication	Chiral metal phosphate catalysis: highly asymmetric hetero-Diels-Alder reactions
Authors of publication	Tao Liang; Guilong Li; Lukasz Wojtas; Jon C. Antilla
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14187
a	5.7067 ± 0.0001 Å
b	13.4355 ± 0.0002 Å
c	20.825 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1596.7 ± 0.04 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 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	0.0293
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7115938.cif
180273	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 7/11/59.	7115938.cif
128141	2014-12-04	cif/ Adding structures of 7115938, 7115939 via cif-deposit CGI script.	7115938.cif