Crystallography Open Database

Information card for entry 7115892

Preview

Coordinates	7115892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H17 F7 N4 O6
Calculated formula	C28 H17 F7 N4 O6
SMILES	Fc1cc([C@@]2(N=C[C@]3(C2)C(=O)N(c2c3cccc2)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c(N(=O)=O)cc1.Fc1cc([C@]2(N=C[C@@]3(C2)C(=O)N(c2c3cccc2)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c(N(=O)=O)cc1
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	7.9955 ± 0.0004 Å
b	10.0717 ± 0.0005 Å
c	16.9314 ± 0.0009 Å
α	76.919 ± 0.005°
β	89.286 ± 0.004°
γ	83.437 ± 0.004°
Cell volume	1319.25 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections	0.1138
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	0.9706
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Duplicate of	7115888
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	7115892.cif
180272	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.	7115892.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 {}'	7115892.cif
127990	2014-11-28	cif/ Adding structures of 7115884, 7115885, 7115886, 7115887, 7115888, 7115889, 7115890, 7115891, 7115892, 7115893 via cif-deposit CGI script.	7115892.cif