Crystallography Open Database

Information card for entry 1543808

Preview

Coordinates	1543808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl4 N O3
Calculated formula	C18 H15 Cl4 N O3
SMILES	Clc1ccc2c3c(NC(=O)C(c2c1)C(=O)OCC)cccc3.ClC(Cl)Cl
Title of publication	Cascade C-H Functionalization/Amidation Reaction for Synthesis of Azepinone Derivatives.
Authors of publication	Bai, Peng; Huang, Xing-Fen; Xu, Guo-Dong; Huang, Zhi-Zhen
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3058 - 3061
a	7.9118 ± 0.0006 Å
b	11.5272 ± 0.001 Å
c	11.8921 ± 0.001 Å
α	68.353 ± 0.008°
β	88.982 ± 0.007°
γ	82.872 ± 0.007°
Cell volume	999.83 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1494
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	Yes
Has F_obs	No

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