Crystallography Open Database

Information card for entry 1506927

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Structure parameters

Formula	C23 H31 Cl5 N2 O2 S2
Calculated formula	C23 H31 Cl5 N2 O2 S2
SMILES	S(=O)(N[C@@H](c1ccc(Cl)cc1)[C@@H](NS(=O)C(C)(C)C)c1ccc(Cl)cc1)C(C)(C)C.ClC(Cl)Cl
Title of publication	Highly diastereoselective and enantioselective synthesis of enantiopure C2-Symmetrical vicinal diamines by reductive homocoupling of chiral N-tert-butanesulfinyl imines.
Authors of publication	Zhong, Yu-Wu; Izumi, Kenji; Xu, Ming-Hua; Lin, Guo-Qiang
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	25
Pages of publication	4747 - 4750
a	6.4482 ± 0.0009 Å
b	19.473 ± 0.003 Å
c	12.0535 ± 0.0017 Å
α	90°
β	102.17 ± 0.003°
γ	90°
Cell volume	1479.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1229
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	0.746
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506927.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506927.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506927.cif
51549	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506927 via cif-deposit CGI script.	1506927.cif