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Information card for entry 1508362
Preview
Coordinates | 1508362.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider; PubChem |
Formula | C10 H17 N O3 |
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Calculated formula | C10 H17 N O3 |
SMILES | O[C@@H]1[C@@H](C(=O)OC)[C@@H]2N(C)[C@H](C1)CC2 |
Title of publication | Asymmetric Synthesis of the Tropane Alkaloid (+)-Pseudococaine via Ring-Closing Iodoamination. |
Authors of publication | Brock, E. Anne; Davies, Stephen G.; Lee, James A.; Roberts, Paul M.; Thomson, James E. |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 16 |
Pages of publication | 4278 - 4281 |
a | 6.3402 ± 0.0002 Å |
b | 8.2496 ± 0.0003 Å |
c | 18.8623 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 986.58 ± 0.06 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0478 |
Residual factor for significantly intense reflections | 0.0383 |
Weighted residual factors for all reflections | 0.105 |
Weighted residual factors for significantly intense reflections | 0.093 |
Weighted residual factors for all reflections included in the refinement | 0.105 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9422 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508362.cif |
201954 | 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. |
1508362.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. |
1508362.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508362.cif |
66339 | 2012-09-09 | cif/ Adding structures of 1508358, 1508359, 1508360, 1508361, 1508362 via cif-deposit CGI script. |
1508362.cif |
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Users of the data should acknowledge the original authors of the
structural data.