Crystallography Open Database

Information card for entry 7218826

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Structure parameters

Formula	C35 H31 N5 O5
Calculated formula	C35 H31 N5 O5
SMILES	c1ccccc1CN1[C@H]2N(c3ccccc13)C(=C(C(=O)OC)C(C#N)(C#N)[C@@]12C(=O)N(c2c1cccc2)CCCC)C(=O)OC.c1ccccc1CN1[C@@H]2N(c3ccccc13)C(=C(C(=O)OC)C(C#N)(C#N)[C@]12C(=O)N(c2c1cccc2)CCCC)C(=O)OC
Title of publication	Four-component reaction of N-alkylimidazoles (N-alkylbenzimidazoles), but-2-ynedioate, N-alkylisatins and malononitrile
Authors of publication	Yan, Chao Guo; Yang, Fan; Zhang, Li-Juan
Journal of publication	RSC Adv.
Year of publication	2014
a	9.8164 ± 0.0008 Å
b	11.7401 ± 0.001 Å
c	14.2385 ± 0.0013 Å
α	80.988 ± 0.004°
β	87.927 ± 0.004°
γ	73.376 ± 0.004°
Cell volume	1552.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1994
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218826.cif
180519	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218826.cif
127560	2014-11-20	cif/ Adding structures of 7218824, 7218825, 7218826, 7218827, 7218828 via cif-deposit CGI script.	7218826.cif