Crystallography Open Database

Information card for entry 1573796

Preview

Coordinates	1573796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O2
Calculated formula	C21 H21 N O2
SMILES	O=C(N[C@@H]1[C@@](c2ccccc2)(C(=O)C(=C1c1ccccc1)C)C)C.O=C(N[C@H]1[C@](c2ccccc2)(C(=O)C(=C1c1ccccc1)C)C)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	9.3805 ± 0.0001 Å
b	17.9125 ± 0.0003 Å
c	20.6371 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3467.61 ± 0.09 Å³
Cell temperature	149.98 ± 0.1 K
Ambient diffraction temperature	149.98 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1573796.cif
297526	2025-01-30	cif/ Adding structures of 1573796, 1573797, 1573798, 1573799, 1573800 via cif-deposit CGI script.	1573796.cif