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Information card for entry 1503438
Preview
| Coordinates | 1503438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H28 N2 O3 |
|---|---|
| Calculated formula | C23 H28 N2 O3 |
| SMILES | O=C(N[C@H](C)c1ccccc1)c1c(cccc1)C(=O)[O-].[NH3+][C@@H]1[C@H]2CC[C@@H](C1)C2 |
| Title of publication | Comparison of Large-Scale Routes to Manufacture Chiralexo-2-Norbornyl Thiourea |
| Authors of publication | Caille, Seb; Boni, Jerome; Cox, Geoffrey B.; Faul, Margaret M.; Franco, Pilar; Khattabi, Saab; Klingensmith, Liane M.; Larrow, Jay F.; Lee, James K.; Martinelli, Michael J.; Miller, Larry M.; Moniz, George A.; Sakai, Kenichi; Tedrow, Jason S.; Hansen, Karl B. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2010 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 133 |
| a | 6.3734 ± 0.0002 Å |
| b | 12.5913 ± 0.0003 Å |
| c | 26.0483 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2090.36 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0775 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
1503438.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1503438.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503438.cif |
| 37309 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503438 via cif-deposit CGI script. |
1503438.cif |
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