Crystallography Open Database

Information card for entry 7216291

Preview

Coordinates	7216291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O5
Calculated formula	C12 H13 N O5
SMILES	O([C@H]1[C@H]2OC[C@@H](O)[C@H]2OC1)C(=O)c1ccncc1
Title of publication	Molecular tectonics: design of enantiomerically pure single-stranded helical H-bonded molecular networks
Authors of publication	Grosshans, Philippe; Jouaiti, Abdelaziz; Bulach, V�ronique; Planeix, Jean-Marc; Hosseini, Mir Wais; Nicoud, Jean-Fran�ois
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	73
Pages of publication	414
a	7.7049 ± 0.0003 Å
b	6.3055 ± 0.0004 Å
c	12.133 ± 0.0008 Å
α	90°
β	98.964 ± 0.004°
γ	90°
Cell volume	582.26 ± 0.06 Å³
Cell temperature	173 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216291.cif
115353	2014-06-03	cif/ Adding structures of 7216290, 7216291 via cif-deposit CGI script.	7216291.cif