Crystallography Open Database

Information card for entry 1560814

Preview

Coordinates	1560814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 Cl2 N2 O
Calculated formula	C10 H20 Cl2 N2 O
SMILES	[NH2+]1[C@@H](C[C@@H](O)N2C[C@@H](CC[C@H]12)C)C.[Cl-].[Cl-]
Title of publication	Enantioselective hydrogenation of annulated arenes: controlled formation of multiple stereocenters in adjacent rings
Authors of publication	Wiesenfeldt, Mario P.; Moock, Daniel; Paul, Daniel; Glorius, Frank
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	15
Pages of publication	5611 - 5615
a	8.3482 ± 0.0005 Å
b	6.0629 ± 0.0003 Å
c	13.2849 ± 0.0009 Å
α	90°
β	106.642 ± 0.002°
γ	90°
Cell volume	644.24 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction 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 all reflections	0.0644
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
265930 (current)	2021-06-05	cif/ Updating files of 1560813, 1560814 Original log message: Adding full bibliography for 1560813--1560814.cif.	1560814.cif
262655	2021-03-05	cif/ Adding structures of 1560813, 1560814 via cif-deposit CGI script.	1560814.cif