Crystallography Open Database

Information card for entry 2021568

2021567 << 2021568 >> 2021569

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Structure parameters

Common name	Benzoylmetronidazole‒4-methoxybenzoic acid (1/1)
Chemical name	2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒4-methoxybenzoic acid (1/1)
Formula	C21 H21 N3 O7
Calculated formula	C21 H21 N3 O7
SMILES	O(C(=O)c1ccccc1)CCn1c(N(=O)=O)cnc1C.OC(=O)c1ccc(OC)cc1
Title of publication	The design of novel metronidazole benzoate structures: exploring stoichiometric diversity
Authors of publication	Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	5
a	9.1309 ± 0.0004 Å
b	11.1274 ± 0.0004 Å
c	11.8538 ± 0.0005 Å
α	107.365 ± 0.001°
β	103.27 ± 0.001°
γ	110.091 ± 0.001°
Cell volume	1002.73 ± 0.07 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 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	0.0689
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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