Crystallography Open Database

Information card for entry 1519291

1519290 << 1519291 >> 1519292

Preview

Coordinates	1519291.cif

Structure parameters

Formula	C28 H32 N2 O11 S
Calculated formula	C28 H32 N2 O11 S
SMILES	c1(ccccc1)[C@]12[C@H](C[C@]([C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(N(C1=O)C)S2)C#N
Title of publication	5-Cyano-2-methyl-4-phenyl-1-(5,6,7-tris(acetoxy)-2,10-dioxa-3,9-dioxa-undeca- 4-yl)-2-aza-7-thiabicyclo[2.2.1]heptane-3-one
Authors of publication	Light, Mark E.; Jimenez, J. L.; Hursthouse, Michael B.; Cintas, P.; Babiano, R.; Avalos, M.; Arevalo, M. J.; Palacios, J. C.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	117
a	10.9877 ± 0.0007 Å
b	11.9703 ± 0.0008 Å
c	22.4663 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2954.9 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.3088
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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.	1519291.cif
135641	2015-05-06	cif/ Adding structures of 1519291 via cif-deposit CGI script.	1519291.cif