Crystallography Open Database

Information card for entry 7157774

Preview

Coordinates	7157774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Cl N O2
Calculated formula	C17 H20 Cl N O2
SMILES	ClC[C@]12O[C@H]3CC(=O)N([C@@]3(CCC1)C2)Cc1ccccc1
Title of publication	Synthesis of spirocyclic heterocycles from α,β-unsaturated <i>N</i>-acyliminium ions.
Authors of publication	Thaima, Thanphat; Yazici, Arife; Auranwiwat, Chiramet; Willis, Anthony C.; Wille, Uta; Limtharakul, Thunwadee; Pyne, Stephen G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	1
Pages of publication	259 - 272
a	10.4037 ± 0.0001 Å
b	10.6504 ± 0.0001 Å
c	13.4206 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1487.05 ± 0.02 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections	0.0921
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.0026
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
261758 (current)	2021-02-05	cif/ Updating files of 7157774, 7157775, 7157776, 7157777, 7157778, 7157779 Original log message: Adding full bibliography for 7157774--7157779.cif.	7157774.cif
259455	2020-12-02	cif/ Adding structures of 7157774, 7157775, 7157776, 7157777, 7157778, 7157779 via cif-deposit CGI script.	7157774.cif