Crystallography Open Database

Information card for entry 4026202

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Structure parameters

Formula	C15 H23 Cl N2 O S
Calculated formula	C15 H23 Cl N2 O S
SMILES	Clc1cc(/C(=N\S(=O)C(C)(C)C)C(C)(C)C)c(N)cc1
Title of publication	Asymmetric Synthesis of 1,3-Diamines. II: Diastereoselective Reduction of Atropisomeric N-tert-Butanesulfinylketimines
Authors of publication	Marina Martjuga; Sergey Belyakov; Edvards Liepinsh; Edgars Suna
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2635 - 2647
a	6.5475 ± 0.0002 Å
b	16.1647 ± 0.0004 Å
c	16.3838 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1734.03 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0819
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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