Crystallography Open Database

Information card for entry 2023417

2023416 << 2023417 >> 2023418

Preview

Coordinates	2023417.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 4'-[(4-bromobenzoyl)oxy]biphenyl-4-carboxylate
Formula	C21 H15 Br O4
Calculated formula	C21 H15 Br O4
Title of publication	Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4'-[(4-bromobenzo-yl)-oxy]biphenyl-4-carboxyl-ate: a compound with bromine⋯oxygen contacts.
Authors of publication	Anilkumar, Hanumaiah; Selvanandan, Selvaraj; Omkariah, Metikurke Amruthesh; Harish Kumar, Mahadevaiah; Srinivasa, Hosapalya Thimmaiah; Palakshamurthy, Bandrehalli Siddagangaiah
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 3
Pages of publication	264 - 270
a	5.9754 ± 0.0008 Å
b	7.2962 ± 0.0009 Å
c	39.537 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1723.7 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
299175 (current)	2025-04-05	cif/ Updating files of 2023417 Original log message: Adding full bibliography for 2023417.cif.	2023417.cif
297932	2025-03-01	cif/ Adding structures of 2023417 via cif-deposit CGI script.	2023417.cif