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Information card for entry 4036176
Preview
Coordinates | 4036176.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H48 N2 O3 S |
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Calculated formula | C31 H48 N2 O3 S |
SMILES | S(=O)(N[C@@H]([C@H](c1ccccc1)C(=O)OC)CCCCCCCCCCCCc1cnccc1)C(C)(C)C |
Title of publication | Asymmetric syntheses of nakinadine D, nakinadine E, and nakinadine F: confirmation of their relative (RS,SR)-configurations and proposal of their absolute (2S,3R)-configurations. |
Authors of publication | Davies, Stephen G.; Fletcher, Ai M.; Shah, Rushabh S.; Roberts, Paul M.; Thomson, James E. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 8 |
Pages of publication | 4017 - 4029 |
a | 20.1712 ± 0.0006 Å |
b | 5.5819 ± 0.0001 Å |
c | 28.3409 ± 0.0009 Å |
α | 90° |
β | 107.75 ± 0.004° |
γ | 90° |
Cell volume | 3039.1 ± 0.16 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.041 |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for all reflections | 0.0948 |
Weighted residual factors for significantly intense reflections | 0.0891 |
Weighted residual factors for all reflections included in the refinement | 0.0947 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4036176.html
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