Crystallography Open Database

Information card for entry 7115885

Preview

Coordinates	7115885.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrroloindoline_2
Formula	C26 H29 N3 O8
Calculated formula	C26 H29 N3 O8
SMILES	O(C(=O)[C@@]12C[C@](N[C@@H]1N(c1c2cccc1)C(=O)OCC)(c1c(N(=O)=O)ccc(c1)C)C(=O)OC)C(C)C.O(C(=O)[C@]12C[C@@](N[C@H]1N(c1c2cccc1)C(=O)OCC)(c1c(N(=O)=O)ccc(c1)C)C(=O)OC)C(C)C
Title of publication	A cation-directed two-component cascade approach to enantioenriched pyrroloindolines
Authors of publication	Jamie R. Wolstenhulme; Alex Cavell; Matija Gredicak; Russell W. Driver; Martin D. Smith
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13585
a	13.7695 ± 0.0002 Å
b	7.385 ± 0.0002 Å
c	24.6016 ± 0.0004 Å
α	90°
β	97.695 ± 0.001°
γ	90°
Cell volume	2479.15 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for all reflections	0.1069
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.0234
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180272 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/58.	7115885.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7115885.cif
127990	2014-11-28	cif/ Adding structures of 7115884, 7115885, 7115886, 7115887, 7115888, 7115889, 7115890, 7115891, 7115892, 7115893 via cif-deposit CGI script.	7115885.cif