Crystallography Open Database

Information card for entry 1508235

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Structure parameters

Formula	C15 H21 N O2 S
Calculated formula	C15 H21 N O2 S
SMILES	S(=O)(=O)(N[C@@H](C1=CCCCC1)C)c1ccc(C)cc1
Title of publication	Guided desaturation of unactivated aliphatics.
Authors of publication	Voica, Ana-Florina; Mendoza, Abraham; Gutekunst, Will R.; Fraga, Jorge Otero; Baran, Phil S.
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	8
Pages of publication	629 - 635
a	8.0945 ± 0.0009 Å
b	9.5301 ± 0.001 Å
c	9.8131 ± 0.0011 Å
α	90°
β	96.014 ± 0.001°
γ	90°
Cell volume	752.83 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0409
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1508235.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.	1508235.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508235.cif
63811	2012-08-10	cif/ Adding structures of 1508235 via cif-deposit CGI script.	1508235.cif