Crystallography Open Database

Information card for entry 1512323

Preview

Structure parameters

Formula	C22 H25 N2 O10.5
Calculated formula	C22 H25 N2 O10.5
SMILES	O=C(Nc1cccc2cc[nH]c12)[C@H]1O[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C.O
Title of publication	Sweet Anion Receptors: Recognition of Chiral Carboxylate Anions byd-Glucuronic-Acid-Decorated Diindolylmethane
Authors of publication	Granda, Jarosław M.; Jurczak, Janusz
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	4730
a	6.3054 ± 0.0003 Å
b	9.0002 ± 0.0004 Å
c	20.798 ± 0.0009 Å
α	97.215 ± 0.004°
β	92.994 ± 0.004°
γ	98.644 ± 0.004°
Cell volume	1154.59 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512323.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.	1512323.cif
139747	2015-06-28	cif/1 Fixing some Z values and formulae	1512323.cif
89098	2013-10-09	cif/ Adding structures of 1512323 via cif-deposit CGI script.	1512323.cif