Crystallography Open Database

Information card for entry 7223007

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Structure parameters

Formula	C45 H35 N5 O4 S
Calculated formula	C45 H35 N5 O4 S
SMILES	S=C1N2N([C@H](CC32C(=O)c2ccccc2C3=O)C=C)[C@]2([C@@]3(N1)C(=O)N(c1c3cc(cc1)C)Cc1ccccc1)C(=O)N(c1c2cccc1)Cc1ccccc1.S=C1N2N([C@@H](CC32C(=O)c2ccccc2C3=O)C=C)[C@@]2([C@]3(N1)C(=O)N(c1c3cc(cc1)C)Cc1ccccc1)C(=O)N(c1c2cccc1)Cc1ccccc1
Title of publication	Palladium-Catalyzed Asymmetric [3+2] Cycloaddition to Construct 1,3-Indandione and Oxindole-Fused Spiropyrazolidine Scaffolds
Authors of publication	Shi, Min; Cao, Bo; Mei, Liangyong; Li, Xiaoge
Journal of publication	RSC Adv.
Year of publication	2015
a	21.457 ± 0.003 Å
b	17.435 ± 0.003 Å
c	22.102 ± 0.003 Å
α	90°
β	101.295 ± 0.003°
γ	90°
Cell volume	8108 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1329
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223007.cif
169668	2015-10-22	cif/ Adding structures of 7223007 via cif-deposit CGI script.	7223007.cif