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Information card for entry 7216028
Preview
Coordinates | 7216028.cif |
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Original paper (by DOI) | HTML |
Formula | C32 H49 Br O5 |
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Calculated formula | C32 H49 Br O5 |
SMILES | Brc1cc(c(cc1)C)C.O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C |
Title of publication | Guest-induced inversion of an asymmetric host layer in inclusion crystals of cholic acid |
Authors of publication | Nakano, Kazunori; Sada, Kazuki; Aburaya, Kazuaki; Nakagawa, Kenji; Yoswathananont, Nungruethai; Tohnai, Norimitsu; Miyata, Mikiji |
Journal of publication | CrystEngComm |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 6 |
Pages of publication | 461 |
a | 11.9681 ± 0.0006 Å |
b | 8.1491 ± 0.0003 Å |
c | 16.3101 ± 0.0007 Å |
α | 90° |
β | 111.379 ± 0.002° |
γ | 90° |
Cell volume | 1481.25 ± 0.11 Å3 |
Cell temperature | 203.2 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 significantly intense reflections | 0.0592 |
Weighted residual factors for all reflections included in the refinement | 0.1436 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.569 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Duplicate of | 7203349 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7216028.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 |
7216028.cif |
114071 | 2014-05-21 | cif/ Adding structures of 7216018, 7216019, 7216020, 7216021, 7216022, 7216023, 7216024, 7216025, 7216026, 7216027, 7216028, 7216029 via cif-deposit CGI script. |
7216028.cif |
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Users of the data should acknowledge the original authors of the
structural data.