Crystallography Open Database

Information card for entry 1519458

1519457 << 1519458 >> 1519459

Preview

Coordinates	1519458.cif

Structure parameters

Formula	C20 H19 N O2 S
Calculated formula	C20 H19 N O2 S
SMILES	c1ccccc1N1C(=O)[C@]2(c3ccccc3)[C@@H](C(=O)C)C[C@@]1(C)S2.c1ccccc1N1C(=O)[C@@]2(c3ccccc3)[C@H](C(=O)C)C[C@]1(C)S2
Title of publication	5-Acetyl-1-methyl-2,4-diphenyl-7-thia-2-azabicyclo(2.2.1)heptan-3-one
Authors of publication	Palacios, J. C.; Lopez, I.; Jimenez, J. L.; Avalos, M.; Babiano, R.; Cintas, P.; Hursthouse, Michael B.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	50
a	6.1644 ± 0.0001 Å
b	10.8967 ± 0.0003 Å
c	24.7631 ± 0.0007 Å
α	90°
β	93.383 ± 0.001°
γ	90°
Cell volume	1660.48 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0506
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176729 (current)	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.	1519458.cif
136014	2015-05-11	cif/ Adding structures of 1519458 via cif-deposit CGI script.	1519458.cif