Crystallography Open Database

Information card for entry 1551554

Preview

Coordinates	1551554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O5
Calculated formula	C16 H14 N2 O5
SMILES	O=C(Nc1ccc(N(=O)=O)cc1)c1c(c(OC(=O)C)ccc1)C
Title of publication	Crystal Structure of 3-Acetoxy-2-methyl-<i>N</i>-(4-nitrophenyl)benzamide
Authors of publication	KANSIZ, Sevgi; ÇAKMAK, Sükriye; DEGE, Necmi; MERAL, Güngör; KÜTÜK, Halil
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	17
a	5.8658 ± 0.0003 Å
b	17.1661 ± 0.001 Å
c	15.1938 ± 0.0007 Å
α	90°
β	103.182 ± 0.004°
γ	90°
Cell volume	1489.6 ± 0.14 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	0.0724
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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