Crystallography Open Database

Information card for entry 7118496

Preview

Coordinates	7118496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 S
Calculated formula	C17 H16 N2 S
SMILES	c1ccccc1N1C(=S)NC(=C1C)c1ccc(cc1)C
Title of publication	Brønsted acid mediated N-O bond cleavage for α-amination of ketones through the aromatic nitroso aldol reaction.
Authors of publication	Ramakrishna, Isai; Sahoo, Harekrishna; Baidya, Mahiuddin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	15
Pages of publication	3215 - 3218
a	9.0979 ± 0.0002 Å
b	9.836 ± 0.0002 Å
c	17.0069 ± 0.0004 Å
α	90°
β	102.321 ± 0.0011°
γ	90°
Cell volume	1486.84 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0418
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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