Crystallography Open Database

Information card for entry 7225329

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Structure parameters

Formula	C34 H27 Cl2 N3 O3
Calculated formula	C34 H27 Cl2 N3 O3
SMILES	c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@H](C(=O)c1ccc(C)cc1)N1C(=O)CCN1[C@@H]2c1ccc(cc1)Cl.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)c1ccc(C)cc1)N1C(=O)CCN1[C@H]2c1ccc(cc1)Cl
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	8.4099 ± 0.001 Å
b	9.1196 ± 0.0012 Å
c	19.621 ± 0.002 Å
α	101.049 ± 0.004°
β	95.152 ± 0.004°
γ	104.173 ± 0.004°
Cell volume	1417.1 ± 0.3 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	0.0883
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7225329.cif
183072	2016-05-21	cif/ Adding structures of 7225324, 7225325, 7225326, 7225327, 7225328, 7225329 via cif-deposit CGI script.	7225329.cif