Crystallography Open Database

Information card for entry 2243934

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Structure parameters

Chemical name	Methyl 1,3-benzoxazole-2-carboxylate
Formula	C9 H7 N O3
Calculated formula	C9 H7 N O3
SMILES	o1c(nc2c1cccc2)C(=O)OC
Title of publication	Crystal structure of methyl 1,3-benzoxazole-2-carboxylate
Authors of publication	Poirot, Alexandre; Saffon-Merceron, Nathalie; Leygue, Nadine; Benoist, Eric; Fery-Forgues, Suzanne
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	11
a	6.8165 ± 0.0003 Å
b	4.4676 ± 0.0002 Å
c	13.2879 ± 0.0006 Å
α	90°
β	95.1319 ± 0.0016°
γ	90°
Cell volume	403.04 ± 0.03 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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