Crystallography Open Database

Information card for entry 2023381

2023380 << 2023381 >> 2023382

Preview

Coordinates	2023381.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Oxo-2<i>H</i>-chromen-4-yl 4-bromobenzoate
Formula	C16 H9 Br O4
Calculated formula	C16 H9 Br O4
Title of publication	Synthesis and structure of 2-oxo-2H-chromen-4-yl 4-bromobenzoate: work carried out as part of the CNRS AFRAMED project
Authors of publication	Bationo, Valentin; Kambo, Konan René; Sorgho, Brahima; Sombié, Charles Bavouma; Thiam, El Walda; Semdé, Rasmané; Djandé, Abdoulaye; Lecomte, Claude; Wenger, Emmanuel
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	3
a	5.4003 ± 0.0011 Å
b	6.367 ± 0.002 Å
c	38.404 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1320.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0301
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297639 (current)	2025-02-08	cif/ Adding structures of 2023381 via cif-deposit CGI script.	2023381.cif