Crystallography Open Database

Information card for entry 7217625

Preview

Coordinates	7217625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 N O3 S
Calculated formula	C16 H25 N O3 S
SMILES	S(N[C@@H](c1cc(OC)c(OC)cc1)CC=C)(=O)C(C)(C)C
Title of publication	Indium-assisted aluminium-based stereoselective allylation of prostereogenic α, α-disubstituted cycloalkanones and imines
Authors of publication	Reddy, Chennakesava; Srinivasarao, Arulananda Babu; Aslam, Nayyar Ahmad
Journal of publication	RSC Advances
Year of publication	2014
a	7.03 ± 0.0014 Å
b	14.16 ± 0.003 Å
c	17.88 ± 0.004 Å
α	90°
β	90 ± 0.03°
γ	90°
Cell volume	1779.9 ± 0.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0623
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.0305
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
180507 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217625.cif
121531	2014-08-07	cif/ Adding structures of 7217624, 7217625 via cif-deposit CGI script.	7217625.cif