Crystallography Open Database

Information card for entry 1519311

1519310 << 1519311 >> 1519312

Preview

Coordinates	1519311.cif

Structure parameters

Formula	C26 H33 Cl N4 O12
Calculated formula	C26 H33 Cl N4 O12
SMILES	N(/N=C/C(=N/NC(=O)OCC)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)(c1ccc(Cl)cc1)C(=O)OCC
Title of publication	(1E,2Z)-1-(Chlorophenyl)-1,2-bis(ethoxycarbonyl)-D-glucosazone
Authors of publication	Palacios, J. C.; Light, Mark E.; Jimenez, J. L.; Hursthouse, Michael B.; Gordillo, R.; Clemente, F. R.; Cintas, P.; Babiano, R.; Avalos, M.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	118
a	8.4889 ± 0.0002 Å
b	11.535 ± 0.0002 Å
c	31.9275 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3126.32 ± 0.11 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	0.0784
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	1519311.cif
135662	2015-05-07	cif/ Adding structures of 1519311 via cif-deposit CGI script.	1519311.cif