Crystallography Open Database

Information card for entry 1571403

Preview

Coordinates	1571403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Br N O3
Calculated formula	C21 H16 Br N O3
SMILES	Brc1ccc2c3c(cccc13)C(=O)N([C@H](CO)Cc1ccccc1)C2=O
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	9.5671 ± 0.0002 Å
b	6.22015 ± 0.00011 Å
c	14.7354 ± 0.0003 Å
α	90°
β	104.31 ± 0.002°
γ	90°
Cell volume	849.68 ± 0.03 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
292912 (current)	2024-07-05	cif/ Updating files of 1571402, 1571403, 1571404, 1571405, 1571406 Original log message: Adding full bibliography for 1571402--1571406.cif.	1571403.cif
291100	2024-04-06	cif/ Adding structures of 1571402, 1571403, 1571404, 1571405, 1571406 via cif-deposit CGI script.	1571403.cif