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Information card for entry 2008974
Preview
| Coordinates | 2008974.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Methyl 1-(4-chlorobenzyl)-2-oxa-1-cyclohexanecarboxylate (I) |
|---|---|
| Formula | C15 H17 Cl O3 |
| Calculated formula | C15 H17 Cl O3 |
| SMILES | Clc1ccc(CC2(CCCCC2=O)C(=O)OC)cc1 |
| Title of publication | Methyl 1-(4-chlorobenzyl)-2-oxocyclohexane-1-carboxylate and methyl (2<i>RS</i>,4a<i>RS</i>,8a<i>RS</i>)-2-(4-chlorobenzyl)-3-oxoperhydronaphthalene-2-carboxylate |
| Authors of publication | H. Surya Prakash Rao; S. Rajamathe; S. Shanmuga Sundara Raj; Kandasamy Chinnakali; Ibrahim Abdul Razak; Hoong-Kun Fun |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 9 |
| Pages of publication | 1519 - 1522 |
| a | 7.623 ± 0.0001 Å |
| b | 9.978 ± 0.0001 Å |
| c | 19.1161 ± 0.0001 Å |
| α | 90° |
| β | 99.73 ± 0.001° |
| γ | 90° |
| Cell volume | 1433.1 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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