Crystallography Open Database

Information card for entry 7228273

Preview

Coordinates	7228273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N5 O7
Calculated formula	C22 H27 N5 O7
SMILES	Oc1ccc(cc1)C(=O)NN=Cc1oc(N(=O)=O)cc1.O=C1N(CCC1)C.O=C1N(CCC1)C
Title of publication	Bringing new life into old drugs. A case study on nifuroxazide polymorphism
Authors of publication	Covaci, Ovidiu Ilie; Mitran, Raul - Augustin Augustin; Buhalteanu, Lucian; Dumitrescu, Dan; Sova, Sergiu; Manta, Corina Mihaela
Journal of publication	CrystEngComm
Year of publication	2017
a	6.9119 ± 0.0008 Å
b	11.5956 ± 0.0017 Å
c	15.219 ± 0.002 Å
α	78.832 ± 0.012°
β	81.329 ± 0.011°
γ	75.997 ± 0.012°
Cell volume	1154.2 ± 0.3 Å³
Cell temperature	170.2 ± 0.4 K
Ambient diffraction temperature	170.2 ± 0.4 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.2269
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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