Crystallography Open Database

Information card for entry 7159903

Preview

Coordinates	7159903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br Cl2 N O2 S
Calculated formula	C18 H18 Br Cl2 N O2 S
SMILES	Br[C@]1(Cl)C[C@@H](N(S(=O)(=O)c2ccc(cc2)C)CC1)c1ccc(Cl)cc1.Br[C@@]1(Cl)C[C@H](N(S(=O)(=O)c2ccc(cc2)C)CC1)c1ccc(Cl)cc1
Title of publication	Stereoselective synthesis of <i>gem</i>-dihalopiperidines <i>via</i> the halo-aza-Prins cyclization reaction: access to piperidin-4-ones and pyridines.
Authors of publication	Bora, Surjya Kumar; Biswas, Subhamoy; Behera, Bipin Kumar; Saikia, Anil K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	19
Pages of publication	3893 - 3903
a	11.812 ± 0.002 Å
b	15.31 ± 0.003 Å
c	11.343 ± 0.002 Å
α	90°
β	112.195 ± 0.005°
γ	90°
Cell volume	1899.3 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0746
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293246 (current)	2024-07-05	cif/ Updating files of 7159903 Original log message: Adding full bibliography for 7159903.cif.	7159903.cif
291243	2024-04-17	cif/ Adding structures of 7159903 via cif-deposit CGI script.	7159903.cif