Crystallography Open Database

Information card for entry 2023468

2023467 << 2023468 >> 2023469

Preview

Coordinates	2023468.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Bromo-2-chlorophenyl 4'-methoxy-[1,1'-biphenyl]-4-carboxylate
Formula	C20 H14 Br Cl O3
Calculated formula	C20 H14 Br Cl O3
SMILES	Brc1cc(Cl)c(OC(=O)c2ccc(cc2)c2ccc(OC)cc2)cc1
Title of publication	Synthesis and structure of 4-bromo-2-chloro-phenyl 4'-meth-oxy-[1,1'-biphen-yl]-4-carboxyl-ate featuring short halogen⋯oxygen contacts.
Authors of publication	Palakshamurthy, B. S.; Anil Kumar, H.; Devarajegowda, H. C.; Srinivasa, H. T.; Harish Kumar, M.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 5
Pages of publication	364 - 367
a	8.8347 ± 0.0004 Å
b	9.4124 ± 0.0005 Å
c	20.5526 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1709.07 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0268
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
299938 (current)	2025-06-03	cif/ Updating files of 2023468 Original log message: Adding full bibliography for 2023468.cif.	2023468.cif
299235	2025-04-09	cif/ Adding structures of 2023468 via cif-deposit CGI script.	2023468.cif