Crystallography Open Database

Information card for entry 7116183

Preview

Coordinates	7116183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cl N O
Calculated formula	C21 H16 Cl N O
SMILES	Clc1ccc(N/C=C(/c2ccccc2)C(=O)c2ccccc2)cc1
Title of publication	Synthesis of enaminones and their difluoroboron complexes through domino aryl migration.
Authors of publication	Yang, Zheng; Jiang, Bo; Hao, Wen-Juan; Zhou, Peng; Tu, Shu-Jiang; Li, Guigen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	51
Journal issue	7
Pages of publication	1267 - 1270
a	16.9201 ± 0.0015 Å
b	10.043 ± 0.0009 Å
c	19.7402 ± 0.0017 Å
α	90°
β	98.841 ± 0.002°
γ	90°
Cell volume	3314.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1623
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.2046
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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