Crystallography Open Database

Information card for entry 7225328

Preview

Structure parameters

Formula	C35 H31 N3 O3
Calculated formula	C35 H31 N3 O3
SMILES	c1ccccc1CN1C(=O)[C@]2(c3cc(C)ccc13)[C@@H](C(=O)c1ccc(C)cc1)N1C(=O)CCN1[C@H]2c1ccccc1.c1ccccc1CN1C(=O)[C@@]2(c3cc(C)ccc13)[C@H](C(=O)c1ccc(C)cc1)N1C(=O)CCN1[C@@H]2c1ccccc1
Title of publication	Diastereoselective synthesis of spiro[indene-2,2'-pyrazolo[1,2-a]pyrazoles] and spiro[indoline-3,2'-pyrazolo[1,2-a]pyrazoles] via 1,3-dipolar cycloaddition
Authors of publication	Lu, Yu-Ling; Sun, Jing; Jiang, Yan-Hong; Yan, Chao Guo
Journal of publication	RSC Adv.
Year of publication	2016
a	9.773 ± 0.002 Å
b	11.353 ± 0.003 Å
c	26.233 ± 0.006 Å
α	90°
β	100.26 ± 0.008°
γ	90°
Cell volume	2864.1 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.3245
Residual factor for significantly intense reflections	0.1198
Weighted residual factors for significantly intense reflections	0.304
Weighted residual factors for all reflections included in the refinement	0.3689
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	7225328.cif
183072	2016-05-21	cif/ Adding structures of 7225324, 7225325, 7225326, 7225327, 7225328, 7225329 via cif-deposit CGI script.	7225328.cif