Crystallography Open Database

Information card for entry 2108676

Preview

Coordinates	2108676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 F N3 O8
Calculated formula	C23 H26 F N3 O8
SMILES	Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1N1CCOCC1.OC(=O)c1c(O)cccc1O
Title of publication	Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties
Authors of publication	Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	5
a	4.7535 ± 0.0003 Å
b	15.801 ± 0.0006 Å
c	29.855 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2242.41 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0534
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
256764 (current)	2020-09-25	cif/ hkl/ Adding structures of 2108674, 2108675, 2108676, 2108677, 2108678 via cif-deposit CGI script.	2108676.cif