Crystallography Open Database

Information card for entry 2108678

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Structure parameters

Formula	C23 H28 F N3 O10
Calculated formula	C23 H28 F N3 O10
SMILES	Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1N1CCOCC1.OC(=O)c1cc(O)c(O)c(O)c1.O
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	16.78184 ± 0.00017 Å
b	15.47624 ± 0.0002 Å
c	19.5982 ± 0.00018 Å
α	90°
β	105.758 ± 0.001°
γ	90°
Cell volume	4898.74 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108678.cif 2108678.hkl
256764	2020-09-25	cif/ hkl/ Adding structures of 2108674, 2108675, 2108676, 2108677, 2108678 via cif-deposit CGI script.	2108678.cif 2108678.hkl