Crystallography Open Database

Information card for entry 7129883

Preview

Coordinates	7129883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 Cl N2 O3
Calculated formula	C27 H19 Cl N2 O3
SMILES	Clc1ccc(C(=O)c2c3ccn(cc3n(=O)c2c2ccccc2O)Cc2ccccc2)cc1
Title of publication	A combination of polarity reversal, Diels-Alder cycloaddition and skeletal remodeling to access pyridine fused nitrones
Authors of publication	Han, Hua-Bin; Li, Chaoyang; Niu, Xin-Yue; Wang, Yuxia; Zhang, Wenjing; Wang, Qi-Lin
Journal of publication	Chemical Communications
Year of publication	2022
a	11.7534 ± 0.0003 Å
b	13.7503 ± 0.0004 Å
c	13.8861 ± 0.0004 Å
α	90°
β	101.298 ± 0.003°
γ	90°
Cell volume	2200.68 ± 0.11 Å³
Cell temperature	292.99 ± 0.1 K
Ambient diffraction temperature	292.99 ± 0.1 K
Number of distinct elements	5
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	0.0566
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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