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Information card for entry 4028051
Preview
Coordinates | 4028051.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H35 N O4 |
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Calculated formula | C26 H35 N O4 |
SMILES | O[C@H]([C@H](N([C@@H](c1ccccc1)C)Cc1ccccc1)/C=C/CCO)C(=O)OC(C)(C)C |
Title of publication | Asymmetric Syntheses of APTO and AETD: the β-Amino Acid Fragments within Microsclerodermins C, D, and E |
Authors of publication | Stephen G. Davies; Ai M. Fletcher; Emma M. Foster; James A. Lee; Paul M. Roberts; James E. Thomson |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 2500 - 2510 |
a | 10.3911 ± 0.0003 Å |
b | 9.1043 ± 0.0002 Å |
c | 13.9722 ± 0.0004 Å |
α | 90° |
β | 109.534 ± 0.0011° |
γ | 90° |
Cell volume | 1245.74 ± 0.06 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0421 |
Residual factor for significantly intense reflections | 0.0352 |
Weighted residual factors for all reflections | 0.0873 |
Weighted residual factors for significantly intense reflections | 0.08 |
Weighted residual factors for all reflections included in the refinement | 0.0873 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9414 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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