Crystallography Open Database

Information card for entry 2240069

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Structure parameters

Chemical name	4-Acetamidobenzoic acid monohydrate
Formula	C9 H11 N O4
Calculated formula	C9 H11 N O4
SMILES	c1(ccc(cc1)NC(=O)C)C(=O)O.O
Title of publication	Crystal structure of 4-acetamidobenzoic acid monohydrate
Authors of publication	Cai, Wen-Juan; Chi, Shao-Ming; Kou, Jun-Feng; Liu, Feng-Yi
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	11
Pages of publication	o1154
a	6.6712 ± 0.0013 Å
b	28.87 ± 0.006 Å
c	4.992 ± 0.001 Å
α	90°
β	100.01 ± 0.03°
γ	90°
Cell volume	946.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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