Crystallography Open Database

Information card for entry 7246792

Preview

Coordinates	7246792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Br N O3 S
Calculated formula	C24 H20 Br N O3 S
SMILES	BrC1=C[C@@]23N(C(=O)C(=C2c2ccccc2)Sc2ccc(C)cc2)CCO[C@@H]3CC1=O.BrC1=C[C@]23N(C(=O)C(=C2c2ccccc2)Sc2ccc(cc2)C)CCO[C@H]3CC1=O
Title of publication	Synthesis of sulfur-containing benzo[b]pyrrolo[2,1-c][1,4]oxazine-3,9-diones: blue light promoted radical cyclization process
Authors of publication	Pan, Feng; Li, Haohu; Wang, Xiaohua; Luo, Liwen; Lin, Yanfei; Yu, Qingkai; Xie, Wenlin; Zhang, Lianpeng
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	20
Pages of publication	13911 - 13918
a	9.3901 ± 0.0008 Å
b	15.1733 ± 0.0008 Å
c	16.2514 ± 0.0007 Å
α	73.186 ± 0.004°
β	77.982 ± 0.005°
γ	87.462 ± 0.005°
Cell volume	2167.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1025
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation probe	x-ray
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
283801 (current)	2023-05-16	cif/ Adding structures of 7246792 via cif-deposit CGI script.	7246792.cif