Crystallography Open Database

Information card for entry 4030697

Preview

Coordinates	4030697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl O3 S
Calculated formula	C22 H23 Cl O3 S
SMILES	Clc1ccc(C(=O)[C@@H]2C[C@H](S[C@H]2CC(=O)OCC)c2ccc(cc2)C)cc1
Title of publication	Diastereoselective Synthesis of Substituted Tetrahydrothiophenes and -thiopyrans via Thia-Prins Cyclization Reaction.
Authors of publication	Borah, Madhurjya; Gogoi, Paramartha; Indukuri, Kiran; Saikia, Anil K.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	5
Pages of publication	2641 - 2648
a	5.7035 ± 0.0002 Å
b	7.8753 ± 0.0003 Å
c	45.6289 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2049.5 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0491
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
178485 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030697.cif
134844	2015-04-04	cif/ Updating files of 4030697 Original log message: Adding full bibliography for 4030697.cif.	4030697.cif
132160	2015-02-21	cif/ Adding structures of 4030697 via cif-deposit CGI script.	4030697.cif