Crystallography Open Database

Information card for entry 7226060

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Structure parameters

Chemical name	(trans-7,7a)-5-amino-2-methyl-1,3-dioxo-7-(p-tolyl)-2,3,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-6-carbonitrile
Formula	C18 H14 Cl N3 O3
Calculated formula	C18 H14 Cl N3 O3
SMILES	Clc1cc2[C@H](C(=C(Oc2cc1)N)C#N)[C@@H]1c2c(NC1=O)cccc2.O.Clc1cc2[C@@H](C(=C(Oc2cc1)N)C#N)[C@H]1c2c(NC1=O)cccc2.O
Title of publication	Green Chemistry Oriented Multi-Component Strategy to Hybrid Heterocycle
Authors of publication	B, Rajarathinam; Kandhasamy, kumaravel; Gnanasambandam, Vasuki
Journal of publication	RSC Adv.
Year of publication	2016
a	8.5442 ± 0.0011 Å
b	9.0229 ± 0.0011 Å
c	12.0114 ± 0.0011 Å
α	75.054 ± 0.009°
β	69.757 ± 0.01°
γ	76.217 ± 0.011°
Cell volume	827.99 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0489
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.606
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.	7226060.cif
184701	2016-07-28	cif/ Adding structures of 7226059, 7226060, 7226061 via cif-deposit CGI script.	7226060.cif