Crystallography Open Database

Information card for entry 7217160

Preview

Coordinates	7217160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O
Calculated formula	C15 H19 N O
SMILES	[C@H](CNC(C)C)(c1cc2ccccc2cc1)O
Title of publication	One-Pot Route to beta-Adrenergic Blockers via Enantioselective Organocatalysed Epoxidation of Terminal Alkenes as a Key Step
Authors of publication	Held, Felix E.; Wei, Shengwei; Eder, Kathrin; Tsogoeva, Svetlana
Journal of publication	RSC Advances
Year of publication	2014
a	5.79405 ± 0.00011 Å
b	10.39092 ± 0.00018 Å
c	22.3131 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1343.37 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0389
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180502 (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 7/21/71.	7217160.cif
120526	2014-07-17	cif/ Adding structures of 7217160 via cif-deposit CGI script.	7217160.cif