Crystallography Open Database

Information card for entry 1573798

Preview

Coordinates	1573798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F2 N O2
Calculated formula	C21 H19 F2 N O2
SMILES	Fc1ccc([C@@]2([C@@H](NC(=O)C)C(=C(C2=O)C)c2ccc(F)cc2)C)cc1.Fc1ccc([C@]2([C@H](NC(=O)C)C(=C(C2=O)C)c2ccc(F)cc2)C)cc1
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	9.7705 ± 0.0002 Å
b	13.1781 ± 0.0003 Å
c	14.487 ± 0.0004 Å
α	90°
β	103.85 ± 0.002°
γ	90°
Cell volume	1811.07 ± 0.08 Å³
Cell temperature	271.8 ± 0.9 K
Ambient diffraction temperature	271.8 ± 0.9 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
298065 (current)	2025-03-04	cif/ Updating files of 1573796, 1573797, 1573798, 1573799, 1573800 Original log message: Adding full bibliography for 1573796--1573800.cif.	1573798.cif
297526	2025-01-30	cif/ Adding structures of 1573796, 1573797, 1573798, 1573799, 1573800 via cif-deposit CGI script.	1573798.cif