Crystallography Open Database

Information card for entry 4025334

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Structure parameters

Formula	C22 H23 Cl N2 O S
Calculated formula	C22 H23 Cl N2 O S
SMILES	S(=O)(/N=C(\c1cc2ccccc2cc1)c1cc(Cl)ccc1NC)C(C)(C)C
Title of publication	Asymmetric Synthesis of 1,3-Diamines by Diastereoselective Reduction of Enantiopure N-tert-Butanesulfinylketimines: Unusual Directing Effects of the ortho-Substituent
Authors of publication	Marina Martjuga; Dmitry Shabashov; Sergey Belyakov; Edvards Liepinsh; Edgars Suna
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	2357 - 2368
a	17.0011 ± 0.0007 Å
b	5.8887 ± 0.0002 Å
c	20.1269 ± 0.0009 Å
α	90°
β	93.1231 ± 0.0018°
γ	90°
Cell volume	2012 ± 0.14 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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