Crystallography Open Database

Information card for entry 1571406

Preview

Coordinates	1571406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Br N O3
Calculated formula	C17 H14 Br N O3
SMILES	Brc1cc2C(=O)N(C(=O)c2cc1)[C@@H](Cc1ccccc1)CO
Title of publication	Pnictogen bonding in imide derivatives for chiral folding and self-assembly.
Authors of publication	Wang, Zhuoer; Cao, Zhaozhen; Hao, Aiyou; Xing, Pengyao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	18
Pages of publication	6924 - 6933
a	6.3065 ± 0.0003 Å
b	13.7236 ± 0.0004 Å
c	34.6883 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3002.2 ± 0.2 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1362
Residual factor for significantly intense reflections	0.1254
Weighted residual factors for significantly intense reflections	0.3595
Weighted residual factors for all reflections included in the refinement	0.3757
Goodness-of-fit parameter for all reflections included in the refinement	1.546
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1571406.cif
292912	2024-07-05	cif/ Updating files of 1571402, 1571403, 1571404, 1571405, 1571406 Original log message: Adding full bibliography for 1571402--1571406.cif.	1571406.cif
291100	2024-04-06	cif/ Adding structures of 1571402, 1571403, 1571404, 1571405, 1571406 via cif-deposit CGI script.	1571406.cif