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Information card for entry 4036821
Preview
Coordinates | 4036821.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H29 N O |
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Calculated formula | C21 H29 N O |
SMILES | C1[C@H]([C@H]2CC[C@@]3([C@H]2N1[C@H]1[C@@H](C3=O)CC[C@H]2CCC=C12)CC=C)C |
Title of publication | Strategies toward the Total Synthesis of Calyciphylline B-type Alkaloids: A Computational Perspective Aided by DFT Analysis. |
Authors of publication | Chattopadhyay, Amit Kumar; Berger, Gilles; Hanessian, Stephen |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 12 |
Pages of publication | 5074 - 5086 |
a | 5.5592 ± 0.0014 Å |
b | 11.717 ± 0.003 Å |
c | 26.483 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1725 ± 0.8 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.1597 |
Residual factor for significantly intense reflections | 0.0688 |
Weighted residual factors for significantly intense reflections | 0.1306 |
Weighted residual factors for all reflections included in the refinement | 0.166 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036821.html
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