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Information card for entry 4026574
Preview
| Coordinates | 4026574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Pentamethylphenylchromene 5Ch |
|---|---|
| Chemical name | Pentamethylphenylchromene 5Ch |
| Formula | C32 H30 O |
| Calculated formula | C32 H30 O |
| SMILES | O1c2c(ccc(c2)c2c(c(c(c(C)c2C)C)C)C)C=CC1(c1ccccc1)c1ccccc1 |
| Title of publication | Influence of (2,3,4,5,6-Pentamethyl/phenyl)phenyl Scaffold: Stereoelectronic Control of the Persistence of o-Quinonoid Reactive Intermediates of Photochromic Chromenes |
| Authors of publication | Susovan Mandal; Keshaba Nanda Parida; Subhas Samanta; Jarugu Narasimha Moorthy |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 7406 - 7414 |
| a | 8.85 ± 0.002 Å |
| b | 8.977 ± 0.002 Å |
| c | 14.964 ± 0.004 Å |
| α | 92.095 ± 0.005° |
| β | 95.857 ± 0.005° |
| γ | 93.976 ± 0.005° |
| Cell volume | 1178.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1323 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.2187 |
| Weighted residual factors for all reflections included in the refinement | 0.2739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.442 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026574.cif |
| 178444 | 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 4/02/65. |
4026574.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026574.cif |
| 39675 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026574 via cif-deposit CGI script. |
4026574.cif |
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Users of the data should acknowledge the original authors of the
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