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Information card for entry 1506253
Preview
| Coordinates | 1506253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H22 O2 |
|---|---|
| Calculated formula | C25 H22 O2 |
| SMILES | c1c(cc(c2c3ccccc3ccc12)CCc1ccccc1)C(=O)OCC |
| Title of publication | Site-specific preparation of 2-carboalkoxy-4-substituted naphthalenes and 9-alkylphenanthrenes and evidence for an allene intermediate in the novel base-catalyzed cyclization of 2-alkynylbiphenyls. |
| Authors of publication | Wang, Yi; Burton, Donald J. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 23 |
| Pages of publication | 5295 - 5298 |
| a | 6.0057 ± 0.0006 Å |
| b | 12.2328 ± 0.0012 Å |
| c | 25.351 ± 0.003 Å |
| α | 90° |
| β | 90.591 ± 0.005° |
| γ | 90° |
| Cell volume | 1862.4 ± 0.3 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| 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. |
1506253.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1506253.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506253.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506253.cif |
| 48126 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506253 via cif-deposit CGI script. |
1506253.cif |
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Users of the data should acknowledge the original authors of the
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