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Information card for entry 7216030
Preview
Coordinates | 7216030.cif |
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Original paper (by DOI) | HTML |
Common name | 1-(4-fluorophenyl)-6, 6-dimethyl-2-phenyl-1, 5, 6, 7- tetrahydro-4H-indol-4-one |
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Chemical name | 1-(4-fluorophenyl)-6, 6-dimethyl-2-phenyl-1, 5, 6, 7-tetrahydro-4H-indol-4-one |
Formula | C22 H20 F N O |
Calculated formula | C22 H20 F N O |
SMILES | Fc1ccc(n2c(c3ccccc3)cc3c2CC(CC3=O)(C)C)cc1 |
Title of publication | Solvent mediated centric/non-centric polymorph pairs of an indole derivative: Subtle variation of C‒H⋯O hydrogen bonds and C‒H⋯π interactions |
Authors of publication | Choudhury, Angshuman R.; Nagarajan, Kuppuswamy; Guru Row, Tayur N. |
Journal of publication | CrystEngComm |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 6 |
Pages of publication | 482 |
a | 12.874 ± 0.008 Å |
b | 6.713 ± 0.004 Å |
c | 20.311 ± 0.013 Å |
α | 90° |
β | 94.651 ± 0.01° |
γ | 90° |
Cell volume | 1749.6 ± 1.9 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0457 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.1214 |
Weighted residual factors for all reflections included in the refinement | 0.128 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 7203395 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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180491 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60. |
7216030.cif |
124581 | 2014-10-05 | cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ | awk '{print $1, $3}' \ | xargs codid2file \ | xargs -n2 \ | xargs -i bash -c ' \ CIF1=$(echo {} | awk "{print \$1}"); \ CIF2=$(echo {} | awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ | perl -00 -ne 'print unless /^(-|\+)/m' \ | grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ | xargs -i bash -c ' \ ID2=$(basename $(echo {} | awk "{print \$2}") .cif); \ CIF1=$(echo {} | awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif |
7216030.cif |
114072 | 2014-05-21 | cif/ Adding structures of 7216030, 7216031 via cif-deposit CGI script. |
7216030.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.