Crystallography Open Database

Information card for entry 2011943

2011942 << 2011943 >> 2011944

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Structure factors	2011943.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5-acetyl-2-amino-6-methyl-4-(3-nitrophenyl)-4H-pyran-3-carbonitrile
Formula	C15 H13 N3 O4
Calculated formula	C15 H13 N3 O4
SMILES	O1C(=C(C(C(=C1C)C(=O)C)c1cc(N(=O)=O)ccc1)C#N)N
Title of publication	5-Acetyl-2-amino-6-methyl-4-(3-nitrophenyl)-4<i>H</i>-pyran-3-carbonitrile and 2-amino-5-ethoxycarbonyl-6-methyl-4-(3-nitrophenyl)-4<i>H</i>-pyrano-3-carbonitrile
Authors of publication	Vladimir N. Nesterov; Elena A. Viltchinskaia
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	5
Pages of publication	616 - 618
a	8.147 ± 0.0016 Å
b	8.412 ± 0.0017 Å
c	11.149 ± 0.002 Å
α	98.46 ± 0.03°
β	108.69 ± 0.03°
γ	96.93 ± 0.03°
Cell volume	704.3 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.1083
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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