Crystallography Open Database

Information card for entry 4024847

Preview

Coordinates	4024847.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrazolo[3,4-b]indole
Chemical name	3-(4-methoxyphenyl-1-phenylpyrazolo[3,4-b]indole)
Formula	C22 H17 N3 O
Calculated formula	C22 H17 N3 O
SMILES	O(c1ccc(c2nn(c3[nH]c4c(c23)cccc4)c2ccccc2)cc1)C
Title of publication	Efficient Routes to Pyrazolo[3,4-b]indoles and Pyrazolo[1,5-a]benzimidazoles via Palladium- and Copper-Catalyzed Intramolecular C-C and C-N Bond Formation
Authors of publication	Sarvesh Kumar; Hiriyakkanavar Ila; Hiriyakkanavar Junjappa
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	7046 - 7051
a	10.054 ± 0.005 Å
b	10.102 ± 0.005 Å
c	16.404 ± 0.005 Å
α	90 ± 0.005°
β	94.674 ± 0.005°
γ	90 ± 0.005°
Cell volume	1660.5 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178427 (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 4/02/48.	4024847.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024847.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024847.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' ) &	4024847.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.	4024847.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.	4024847.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.	4024847.cif