Crystallography Open Database

Information card for entry 7235070

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Coordinates	7235070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Cl N3 O4
Calculated formula	C18 H20 Cl N3 O4
Title of publication	Specific features of supramolecular organisation and hydrogen bonding in proline cocrystals: a case study of fenamates and diclofenac
Authors of publication	Surov, Artem O.; Voronin, Alexander P.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	43
Pages of publication	6970
a	5.7721 ± 0.0007 Å
b	12.3373 ± 0.0015 Å
c	24.977 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1778.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0319
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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