Crystallography Open Database

Information card for entry 4027726

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Structure parameters

Formula	C23 H20 N4 O4 S
Calculated formula	C23 H20 N4 O4 S
SMILES	c1(ccccc1)N1C(=O)[C@@]2([C@H]([C@@H](C(=O)N3C(=O)OCC3)NC2=S)c2ccccc2)C(=N1)C.c1(ccccc1)N1C(=O)[C@]2([C@@H]([C@H](C(=O)N3C(=O)OCC3)NC2=S)c2ccccc2)C(=N1)C
Title of publication	Core Scaffold-Inspired Stereoselective Synthesis of Spiropyrazolones via an Organocatalytic Michael/Cyclization Sequence
Authors of publication	Luping Liu; Yuan Zhong; Panpan Zhang; Xianxing Jiang; Rui Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10228 - 10234
a	14.07 ± 0.02 Å
b	11.657 ± 0.017 Å
c	15.58 ± 0.02 Å
α	90°
β	106.582 ± 0.015°
γ	90°
Cell volume	2449 ± 6 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	0.1826
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2244
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4027726.cif
178456	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 4/02/77.	4027726.cif
81812	2013-04-17	cif/ Adding structures of 4027726 via cif-deposit CGI script.	4027726.cif