Crystallography Open Database

Information card for entry 8107137

Preview

Coordinates	8107137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O
Calculated formula	C13 H14 N2 O
SMILES	OC1N(Cc2ccccc2)C=C(CC1)C#N
Title of publication	Crystal structure of 1-benzyl-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carbonitrile, C13H14N2O
Authors of publication	Zhong, Qi-Di; Zhu, Hao; Bai, Shao-Fei; Yan, Hong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1177 - 1178
a	9.933 ± 0.002 Å
b	22.12 ± 0.006 Å
c	10.487 ± 0.003 Å
α	90°
β	90.16 ± 0.007°
γ	90°
Cell volume	2304.2 ± 1 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	0.0546
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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