Crystallography Open Database

Information card for entry 2242751

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Structure parameters

Common name	HMBA
Chemical name	4-[(3-Methoxy-2-oxidobenzylidene)azaniumyl]benzoic acid methanol monosolvate
Formula	C16 H17 N O5
Calculated formula	C16 H17 N O5
SMILES	C(=O)(c1ccc(cc1)N/C=C1\C(C(=CC=C1)OC)=O)O.CO
Title of publication	Crystal structure of 4-[(3-methoxy-2-oxidobenzylidene)azaniumyl]benzoic acid methanol monosolvate
Authors of publication	Kamaal, Saima; Faizi, Md. Serajul Haque; Ali, Akram; Ahmad, Musheer; Iskenderov, Turganbay
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1847 - 1850
a	4.6993 ± 0.0005 Å
b	10.038 ± 0.001 Å
c	30.155 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1422.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0621
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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