Crystallography Open Database

Information card for entry 1570783

Preview

Coordinates	1570783.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	399
Formula	C21 H15 N O3
Calculated formula	C21 H15 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	7.762 ± 0.0005 Å
b	12.9308 ± 0.0009 Å
c	15.9453 ± 0.001 Å
α	90°
β	94.829 ± 0.002°
γ	90°
Cell volume	1594.73 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.1257
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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.	1570783.cif
289099	2024-01-17	cif/ Adding structures of 1570782, 1570783, 1570784 via cif-deposit CGI script.	1570783.cif