Crystallography Open Database

Information card for entry 7242970

Preview

Coordinates	7242970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 N O6 S
Calculated formula	C32 H23 N O6 S
SMILES	c1ccccc1C(=O)[C@@H]1[C@H]2C(=O)Oc3ccccc3[C@H]2[C@@H]([C@H]1c1ccccc1)C1=NS(=O)(=O)Oc2c1cccc2.c1ccccc1C(=O)[C@H]1[C@@H]2C(=O)Oc3ccccc3[C@@H]2[C@H]([C@@H]1c1ccccc1)C1=NS(=O)(=O)Oc2c1cccc2
Title of publication	Construction of cyclopentane-fused coumarins via DBU-catalyzed [3+2] cycloaddition of 3-homoacyl coumarins with cyclic 1-azadienes
Authors of publication	Lin, Huawei; Yang, Huimin; Gong, Qi; Luo, Shan; Gu, Jing; Cao, Xiaoqun; Mao, Biming; Ge, Yanqing; Yuan, Chunhao
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	33
Pages of publication	20118 - 20122
a	10.5537 ± 0.001 Å
b	11.0474 ± 0.0011 Å
c	13.2402 ± 0.0013 Å
α	114.381 ± 0.003°
β	99 ± 0.003°
γ	101.915 ± 0.003°
Cell volume	1324.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0793
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2104
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265823 (current)	2021-06-05	cif/ Adding structures of 7242970 via cif-deposit CGI script.	7242970.cif