Crystallography Open Database

Information card for entry 7222290

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Structure parameters

Formula	C35 H29 Cl N4 O5
Calculated formula	C35 H29 Cl N4 O5
SMILES	CCCN1C(=O)[C@]2(c3ccccc13)C(C#N)(C#N)[C@@H](/C=C/c1cc(ccc1)Cl)N(c1ccccc1)C(=C2C(=O)OC)C(=O)OC.CCCN1C(=O)[C@@]2(c3ccccc13)C(C#N)(C#N)[C@H](/C=C/c1cc(ccc1)Cl)N(c1ccccc1)C(=C2C(=O)OC)C(=O)OC
Title of publication	Efficient synthesis of functionalized spiro[indoline-3,4'-pyridines] and spiro[indene-2,4'-pyridines] via three-component reaction
Authors of publication	Zhang, Jing; Sun, Jing; Yan, Chao Guo
Journal of publication	RSC Adv.
Year of publication	2015
a	8.2071 ± 0.0013 Å
b	27.176 ± 0.004 Å
c	14.26 ± 0.002 Å
α	90°
β	103.488 ± 0.005°
γ	90°
Cell volume	3092.8 ± 0.8 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	0.1027
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7222290.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222290.cif
158300	2015-09-25	cif/ Adding structures of 7222290, 7222291, 7222292, 7222293 via cif-deposit CGI script.	7222290.cif