Crystallography Open Database

Information card for entry 2244110

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Structure parameters

Chemical name	4-Bromo-2-[3-methyl-5-(2,4,6-trimethylbenzyl)oxazolidin-2-yl]phenol
Formula	C20 H24 Br N O2
Calculated formula	C20 H24 Br N O2
SMILES	Brc1cc([C@H]2O[C@@H](CN2C)Cc2c(cc(cc2C)C)C)c(cc1)O.Brc1cc([C@@H]2O[C@H](CN2C)Cc2c(cc(cc2C)C)C)c(cc1)O
Title of publication	Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-trimethylbenzyl)oxazolidin-2-yl]phenol
Authors of publication	Khalilov, Ali N.; Khrustalev, Victor N.; Fortalnova, Elena A.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya; Mamedov, İbrahim G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	7
a	21.1019 ± 0.0003 Å
b	9.01359 ± 0.00011 Å
c	10.03985 ± 0.00011 Å
α	90°
β	96.1425 ± 0.0011°
γ	90°
Cell volume	1898.65 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275968 (current)	2022-06-11	cif/ hkl/ Adding structures of 2244110 via cif-deposit CGI script.	2244110.cif 2244110.hkl