Crystallography Open Database

Information card for entry 4035993

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Structure parameters

Formula	C20 H19 Cl N2 O5
Calculated formula	C20 H19 Cl N2 O5
SMILES	c12ccc(c3c1[C@H](C(=O)N2)/C(=C\[C@H]1CCCN1/C=C3/C(=O)OC)C(=O)OC)Cl.c12ccc(c3c1[C@@H](C(=O)N2)/C(=C\[C@@H]1CCCN1/C=C3/C(=O)OC)C(=O)OC)Cl
Title of publication	Construction of Unique Eight- or Nine-Membered Polyheterocyclic Systems via Multicomponent Reaction of l-Proline, Alkyl Propiolate, and Isatin.
Authors of publication	Cao, Jun; Yang, Fan; Sun, Jing; Huang, Ying; Yan, Chao-Guo
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	2
Pages of publication	622 - 635
a	8.9042 ± 0.0011 Å
b	18.097 ± 0.002 Å
c	11.3927 ± 0.0015 Å
α	90°
β	92.297 ± 0.004°
γ	90°
Cell volume	1834.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035993.cif
227372	2019-11-11	cif/ Adding structures of 4035991, 4035992, 4035993, 4035994, 4035995, 4035996, 4035997, 4035998, 4035999 via cif-deposit CGI script.	4035993.cif