Crystallography Open Database

Information card for entry 4108125

Preview

Coordinates	4108125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O3 S
Calculated formula	C17 H17 N O3 S
SMILES	c1ccccc1[C@@H]1N([C@H]2[C@H](Cc3ccccc23)O1)S(=O)(=O)C
Title of publication	Bioinspired Polyene Cyclization Promoted by Intermolecular Chiral Acetal-SnCl4 or Chiral N-Acetal-TiCl4: Investigation of the Mechanism and Identification of the Key Intermediates
Authors of publication	Yu-Jun Zhao; Teck-Peng Loh
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10024 - 10029
a	7.8528 ± 0.0004 Å
b	8.0068 ± 0.0004 Å
c	24.7105 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1553.69 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0669
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178827 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81.	4108125.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108125.cif
56461	2012-05-11	cif/ Adding structures of 4108125 via cif-deposit CGI script.	4108125.cif