Crystallography Open Database

Information card for entry 7242070

7242069 << 7242070 >> 7242071

Preview

Coordinates	7242070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br N O3
Calculated formula	C13 H8 Br N O3
SMILES	Brc1cc2OC3C(=Nc2cc1)C=C(O)C(=O)C=3C
Title of publication	Simple and efficient syntheses of 2-hydroxy-3H-phenoxazin-3-ones by aerobic oxidative cross-cyclocondensation in water
Authors of publication	Li, Wenhao; Duan, Wenxue; Tang, Qingxuan; Li, Zhan-Ting; Yang, Guanyu
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	3
Pages of publication	1136 - 1139
a	4.70525 ± 0.00016 Å
b	13.1424 ± 0.0004 Å
c	18.3356 ± 0.0005 Å
α	90°
β	96.343 ± 0.003°
γ	90°
Cell volume	1126.9 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262667 (current)	2021-03-05	cif/ Updating files of 7242065, 7242066, 7242067, 7242068, 7242069, 7242070, 7242071, 7242072 Original log message: Adding full bibliography for 7242065--7242072.cif.	7242070.cif
260943	2021-01-14	cif/ Adding structures of 7242065, 7242066, 7242067, 7242068, 7242069, 7242070, 7242071, 7242072 via cif-deposit CGI script.	7242070.cif