Crystallography Open Database

Information card for entry 1506696

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Structure parameters

Formula	C15 H16 N2 O3 S
Calculated formula	C15 H16 N2 O3 S
SMILES	S(NC(CN(=O)=O)c1ccccc1)(=O)c1ccc(cc1)C
Title of publication	Asymmetric aza-Henry reactions from N-p-tolylsulfinylimines.
Authors of publication	García Ruano, José Luis; Topp, Markus; López-Cantarero, Jesús; Alemán, José; Remuiñán, Modesto J; Cid, M Belén
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	20
Pages of publication	4407 - 4410
a	11.1184 ± 0.0002 Å
b	14.1118 ± 0.0002 Å
c	9.5312 ± 0.0002 Å
α	90°
β	95.192 ± 0.001°
γ	90°
Cell volume	1489.32 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1506696.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.	1506696.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506696.cif
50513	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506696 via cif-deposit CGI script.	1506696.cif