Crystallography Open Database

Information card for entry 4113230

Preview

Coordinates	4113230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N O S
Calculated formula	C15 H25 N O S
SMILES	S(=O)(N[C@H]([C@@H](Cc1ccccc1)C)C)C(C)(C)C
Title of publication	Asymmetric α-Alkylation of N'-tert-Butanesulfinyl Amidines. Application to the Total Synthesis of (6R,7S)-7-Amino-7,8-dihydro-α-bisabolene
Authors of publication	Takuya Kochi; Jonathan A. Ellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15652 - 15653
a	10.911 ± 0.001 Å
b	5.8659 ± 0.0007 Å
c	11.923 ± 0.001 Å
α	90°
β	96.868 ± 0.002°
γ	90°
Cell volume	757.63 ± 0.13 Å³
Cell temperature	173.2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.974
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113230.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113230.cif
65653	2012-09-06	cif/ Adding structures of 4113230 via cif-deposit CGI script.	4113230.cif