Crystallography Open Database

Information card for entry 1507259

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Structure parameters

Formula	C12 H15 N O S
Calculated formula	C12 H15 N O S
SMILES	C1C(=O)N([C@H]([C@H](c2ccccc2)S1)C)C
Title of publication	1,2-cyclic sulfamidates as versatile precursors to thiomorpholines and piperazines.
Authors of publication	Williams, Andrew J.; Chakthong, Suda; Gray, Diane; Lawrence, Ron M.; Gallagher, Timothy
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	6
Pages of publication	811 - 814
a	7.905 ± 0.0016 Å
b	11.582 ± 0.002 Å
c	12.2 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1117 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0378
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1507259.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507259.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507259.cif
53773	2012-04-20	cif/ Adding structures of 1507259 via cif-deposit CGI script.	1507259.cif