Crystallography Open Database

Information card for entry 1504641

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Structure parameters

Formula	C17 H23 N O S
Calculated formula	C17 H23 N O S
SMILES	S(=O)(N[C@@H]([C@@H]1CC=CC=C1)c1ccccc1)C(C)(C)C
Title of publication	Desymmetrization of metallated cyclohexadienes with chiral N-tert-butanesulfinyl imines.
Authors of publication	Maji, Modhu Sudan; Fröhlich, Roland; Studer, Armido
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1847 - 1850
a	20.512 ± 0.0001 Å
b	5.5194 ± 0.0001 Å
c	14.7817 ± 0.0001 Å
α	90°
β	108.377 ± 0.001°
γ	90°
Cell volume	1588.15 ± 0.03 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504641.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.	1504641.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504641.cif
42246	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504641 via cif-deposit CGI script.	1504641.cif