Crystallography Open Database

Information card for entry 4024849

Preview

Coordinates	4024849.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C22 H18 Br2 N2 O5
Calculated formula	C22 H18 Br2 N2 O5
SMILES	Brc1cc2c(c([nH]c2cc1)C(=O)OCC)C1(Nc2ccc(Br)cc2C1=O)C(=O)OCC
Title of publication	Catalytic Direct Acetoxylation of Indoles
Authors of publication	Ilga Mutule; Edgars Suna; Kristofer Olofsson; Benjamin Pelcman
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	7195 - 7198
a	10.5637 ± 0.0002 Å
b	19.8815 ± 0.0006 Å
c	11.3971 ± 0.0003 Å
α	90°
β	117.489 ± 0.0014°
γ	90°
Cell volume	2123.41 ± 0.09 Å³
Cell temperature	293 K
Number of distinct elements	5
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	0.091
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.117
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections	1.924
Goodness-of-fit parameter for significantly intense reflections	1.706
Goodness-of-fit parameter for all reflections included in the refinement	1.693
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4024849.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4024849.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4024849.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024849.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024849.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4024849.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.	4024849.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.	4024849.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.	4024849.cif