Crystallography Open Database

Information card for entry 1565013

Preview

Coordinates	1565013.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(1-(benzo[b]thiophen-5-yl)ethyl)morpholin-4-ium chloride
Formula	C15 H20 Cl N O S
Calculated formula	C15 H20 Cl N O S
SMILES	s1c2ccc(C[C@H](C)[NH+]3CCOCC3)cc2cc1.[Cl-]
Title of publication	General stereoretentive preparation of chiral secondary mixed alkylmagnesium reagents and their use for enantioselective electrophilic aminations.
Authors of publication	Kremsmair, Alexander; Wilke, Henrik R.; Simon, Matthias M.; Schmidt, Quirin; Karaghiosoff, Konstantin; Knochel, Paul
Journal of publication	Chemical science
Year of publication	2021
Journal volume	13
Journal issue	1
Pages of publication	44 - 49
a	7.2165 ± 0.0002 Å
b	12.5371 ± 0.0004 Å
c	16.4763 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1490.68 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.047
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
272562 (current)	2022-02-04	cif/ Updating files of 1565013 Original log message: Adding full bibliography for 1565013.cif.	1565013.cif
270030	2021-10-20	cif/ Adding structures of 1565013 via cif-deposit CGI script.	1565013.cif