Crystallography Open Database

Information card for entry 1570782

Preview

Coordinates	1570782.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	29
Formula	C17 H10 Br N O3
Calculated formula	C17 H10 Br N O3
Title of publication	Nitrogen atom insertion into arenols to access benzazepines.
Authors of publication	He, Yi; Wang, Juanjuan; Zhu, Tongtong; Zheng, Zhaojing; Wei, Hao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	7
Pages of publication	2612 - 2617
a	5.4496 ± 0.0002 Å
b	20.6183 ± 0.0006 Å
c	13.2918 ± 0.0004 Å
α	90°
β	99.854 ± 0.001°
γ	90°
Cell volume	1471.45 ± 0.08 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0374
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290127 (current)	2024-03-04	cif/ Updating files of 1570782, 1570783, 1570784 Original log message: Adding full bibliography for 1570782--1570784.cif.	1570782.cif
289099	2024-01-17	cif/ Adding structures of 1570782, 1570783, 1570784 via cif-deposit CGI script.	1570782.cif