Crystallography Open Database

Information card for entry 7204421

7204420 << 7204421 >> 7204422

Preview

Coordinates	7204421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H47 Cl N2 O7
Calculated formula	C37 H47 Cl N2 O7
SMILES	Clc1cc(Nc2oc3c(n2)cc(cc3C(C)(C)C)C(C)(C)C)c2O[C@@]3([C@H](Cc2c1)Cc1ccccc1[C@@H]3O)C(=O)OCC.OC.OC.Clc1cc(Nc2oc3c(n2)cc(cc3C(C)(C)C)C(C)(C)C)c2O[C@]3([C@@H](Cc2c1)Cc1ccccc1[C@H]3O)C(=O)OCC.OC.OC
Title of publication	Enantioselective recognition of α-amino acid derivatives with a cis-tetrahydrobenzoxanthene receptorElectronic supplementary information (ESI) available: binding data. See http://www.rsc.org/suppdata/p2/b2/b203054c/
Authors of publication	Oliva, Ana I.; Simón, Luis; Hernández, José V.; Muñiz, Francisco M.; Lithgow, Anna; Jiménez, Alicia; Morán, Joaquín R.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	6
Pages of publication	1050
a	16.012 ± 0.001 Å
b	12.401 ± 0.001 Å
c	19.494 ± 0.001 Å
α	90°
β	111.98 ± 0.01°
γ	90 ± 0.001°
Cell volume	3589.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2239
Residual factor for significantly intense reflections	0.1196
Weighted residual factors for all reflections	0.3707
Weighted residual factors for significantly intense reflections	0.3122
Goodness-of-fit parameter for all reflections	0.987
Goodness-of-fit parameter for significantly intense reflections	1.479
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180375 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/44.	7204421.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7204421.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204421.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204421.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204421.cif