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Information card for entry 4116129
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Coordinates | 4116129.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H31 N O4 |
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Calculated formula | C21 H31 N O4 |
SMILES | O=C([O-])C1=C(C[C@H](C1)CC)C(=O)OC(C)(C)C.c1(ccccc1)[C@H](C)[NH3+] |
Title of publication | Enantiospecific Synthesis of (+)-Byssochlamic Acid, a Nonadride from the Ascomycete Byssochlamysfulva |
Authors of publication | James D. White; Jungchul Kim; Nicholas E. Drapela |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2000 |
Journal volume | 122 |
Pages of publication | 8665 - 8671 |
a | 35.2023 ± 0.0019 Å |
b | 6.0715 ± 0.0004 Å |
c | 10.471 ± 0.0009 Å |
α | 90° |
β | 101.414 ± 0.006° |
γ | 90° |
Cell volume | 2193.7 ± 0.3 Å3 |
Cell temperature | 571 ± 2 K |
Ambient diffraction temperature | 571 ± 2 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0502 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.1145 |
Weighted residual factors for all reflections included in the refinement | 0.1238 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 1.54178 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/4116129.html
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Users of the data should acknowledge the original authors of the
structural data.