Crystallography Open Database

Information card for entry 1572987

Preview

Coordinates	1572987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 Cl3 N5 O3
Calculated formula	C29 H24 Cl3 N5 O3
SMILES	Clc1c(n2nnc(c2C)C(=O)[C@H]2[C@]3(N4[C@H]([C@@H]2c2occc2)CCC4)c2c(NC3=O)ccc(c2)C)c(Cl)cc(Cl)c1.Clc1c(n2nnc(c2C)C(=O)[C@@H]2[C@@]3(N4[C@@H]([C@H]2c2occc2)CCC4)c2c(NC3=O)ccc(c2)C)c(Cl)cc(Cl)c1
Title of publication	1'-(furan-2-yl)-5-methyl-2'-[5-methyl-1-(2,4,6-trichlorophenyl)- 1H-1,2,3-triazole-4-carbonyl]-1',2',5',6',7',7'a-hexahydrospiro[indole-3,3'- pyrrolizin]-2(1H)-one
Authors of publication	M. Ali; Abdullah Mohammed Al-Majid; Muhanna K. Al-Muhanna; Mar Rios-Gutierrez; Matti Haukka; Abdulmajeed Abdullah Alayyaf; Assem Barakat
Journal of publication	CCDC database
Year of publication	2024
Pages of publication	2303111 - 2303111
a	13.0012 ± 0.0001 Å
b	14.9692 ± 0.0001 Å
c	14.1178 ± 0.0001 Å
α	90°
β	97.101 ± 0.001°
γ	90°
Cell volume	2726.5 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
295692 (current)	2024-10-31	cif/ Adding structures of 1572987 via cif-deposit CGI script.	1572987.cif