Crystallography Open Database

Information card for entry 7222291

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Structure parameters

Formula	C39 H28 Br Cl N4 O5
Calculated formula	C39 H28 Br Cl N4 O5
SMILES	Brc1ccc(cc1)N1[C@@H](/C=C/c2cccc(c2)Cl)C([C@]2(C(=C1C(=O)OC)C(=O)OC)C(=O)N(Cc1ccccc1)c1ccccc21)(C#N)C#N.Brc1ccc(cc1)N1[C@H](/C=C/c2cccc(c2)Cl)C([C@@]2(C(=C1C(=O)OC)C(=O)OC)C(=O)N(Cc1ccccc1)c1ccccc21)(C#N)C#N
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	10.573 ± 0.002 Å
b	13.505 ± 0.003 Å
c	25.317 ± 0.006 Å
α	92.856 ± 0.006°
β	93.307 ± 0.005°
γ	94.257 ± 0.006°
Cell volume	3593.7 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2621
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	7222291.cif
158300	2015-09-25	cif/ Adding structures of 7222290, 7222291, 7222292, 7222293 via cif-deposit CGI script.	7222291.cif