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Information card for entry 1501952
Preview
| Coordinates | 1501952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H14 Cl3 N O4 |
|---|---|
| Calculated formula | C19 H14 Cl3 N O4 |
| SMILES | Clc1c(C(=O)n2c(c(c3cc(OC)ccc23)CC(=O)O)C)c(Cl)cc(Cl)c1 |
| Title of publication | Atropisomerism observed in indometacin derivatives. |
| Authors of publication | Takahashi, Hideyo; Wakamatsu, Shintaro; Tabata, Hidetsugu; Oshitari, Tetsuta; Harada, Ayako; Inoue, Keizo; Natsugari, Hideaki |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 760 - 763 |
| a | 9.2258 ± 0.0003 Å |
| b | 12.5277 ± 0.0003 Å |
| c | 16.8274 ± 0.0005 Å |
| α | 90° |
| β | 103.365 ± 0.0017° |
| γ | 90° |
| Cell volume | 1892.21 ± 0.1 Å3 |
| Cell temperature | 173.1 K |
| Ambient diffraction temperature | 173 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 significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.311 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501952.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1501952.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501952.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501952.cif |
| 35290 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501952 via cif-deposit CGI script. |
1501952.cif |
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