Crystallography Open Database

Information card for entry 7225327

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Structure parameters

Formula	C26 H18 Br2 N2 O3
Calculated formula	C26 H18 Br2 N2 O3
SMILES	Brc1ccc([C@@H]2C3([C@H](c4ccc(Br)cc4)N4C(=O)CCN24)C(=O)c2c(C3=O)cccc2)cc1.Brc1ccc([C@H]2C3([C@@H](c4ccc(Br)cc4)N4C(=O)CCN24)C(=O)c2c(C3=O)cccc2)cc1
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	9.345 ± 0.003 Å
b	11.391 ± 0.004 Å
c	12.452 ± 0.004 Å
α	115.544 ± 0.01°
β	102.578 ± 0.01°
γ	97.067 ± 0.011°
Cell volume	1131.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2407
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	7225327.cif
183072	2016-05-21	cif/ Adding structures of 7225324, 7225325, 7225326, 7225327, 7225328, 7225329 via cif-deposit CGI script.	7225327.cif