Crystallography Open Database

Information card for entry 4027157

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Structure parameters

Formula	C23 H17 Cl N2 O5
Calculated formula	C23 H17 Cl N2 O5
SMILES	Clc1ccc2N(C(=O)[C@]3(c2c1)C(=C[C@H]1[C@@H]3C(=O)N(C1=O)c1ccccc1)C(=O)OC)C
Title of publication	Diastereo- and Enantioselective [3 + 2] Cycloaddition Reaction of Morita-Baylis-Hillman Carbonates of Isatins with N-Phenylmaleimide Catalyzed by Me-DuPhos
Authors of publication	Yan Wang; Li Liu; Tao Zhang; Neng-Jun Zhong; Dong Wang; Yong-Jun Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4143 - 4147
a	6.0223 ± 0.0012 Å
b	15.207 ± 0.003 Å
c	22.588 ± 0.005 Å
α	90°
β	93.22 ± 0.03°
γ	90°
Cell volume	2065.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027157.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027157.cif
81225	2013-04-14	cif/ Adding structures of 4027157 via cif-deposit CGI script.	4027157.cif