Crystallography Open Database

Information card for entry 1573797

Preview

Coordinates	1573797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl N O2
Calculated formula	C18 H16 Cl N O2
SMILES	Clc1ccc(cc1)[C@@]1([C@@H](NC(=O)C)c2ccccc2C1=O)C
Title of publication	One-pot Nazarov cyclization/oxidative 1,2-carbon rearrangement/Ritter reaction to access 5-quaternary-4-amidocyclopent-2-enones and 2-quaternary-3-amidoindanones.
Authors of publication	Hu, Yue-Hong; Chen, Yu-Ting; He, Zhi-Juan; Gan, Zhang-Yan; Zhang, Ling-Hui; Xi, Wen-Jie; Li, Baosheng; Zhang, Fu-Min
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	18
Pages of publication	3720 - 3723
a	9.7449 ± 0.0001 Å
b	12.6197 ± 0.0003 Å
c	12.8104 ± 0.0002 Å
α	90°
β	91.761 ± 0.002°
γ	90°
Cell volume	1574.65 ± 0.05 Å³
Cell temperature	301.46 ± 0.1 K
Ambient diffraction temperature	301.46 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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

Version history

Revision	Date	Message	Files
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1573797.cif
298065	2025-03-04	cif/ Updating files of 1573796, 1573797, 1573798, 1573799, 1573800 Original log message: Adding full bibliography for 1573796--1573800.cif.	1573797.cif
297526	2025-01-30	cif/ Adding structures of 1573796, 1573797, 1573798, 1573799, 1573800 via cif-deposit CGI script.	1573797.cif