Crystallography Open Database

Information card for entry 4024732

Preview

Coordinates	4024732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Cl F17 N2 O6
Calculated formula	C30 H26 Cl F17 N2 O6
SMILES	ClCC(=O)N1[C@]([C@H]2C(=O)N(C(=O)[C@H]2[C@H]1c1ccc(OC)cc1)CC)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C.ClCC(=O)N1[C@@]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1c1ccc(OC)cc1)CC)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C
Title of publication	Aryl-Csp3 Bond Rotation Barriers of 2-Aryl Perhydropyrrolo[3,4-c]pyrrole-1,3-diones
Authors of publication	Krishnan Damodaran; Simon D. Nielsen; Steven J. Geib; Wei Zhang; Yimin Lu; Dennis P. Curran
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	5481 - 5485
a	20.7647 ± 0.0012 Å
b	9.8833 ± 0.0006 Å
c	17.6665 ± 0.001 Å
α	90°
β	108.686 ± 0.001°
γ	90°
Cell volume	3434.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1256
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
178426 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/47.	4024732.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024732.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024732.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4024732.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024732.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024732.cif