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Information card for entry 4027844
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4027844.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H19 N O4 |
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Calculated formula | C16 H19 N O4 |
SMILES | O(C(=O)c1ccccc1N(=O)=O)[C@H]1[C@H]2C([C@H](C2)CC1)(C)C |
Title of publication | Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol |
Authors of publication | Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 311 - 319 |
a | 7.7048 ± 0.0007 Å |
b | 9.761 ± 0.0009 Å |
c | 9.6507 ± 0.0009 Å |
α | 90° |
β | 98.352 ± 0.002° |
γ | 90° |
Cell volume | 718.1 ± 0.11 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 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 | 0.0347 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0795 |
Weighted residual factors for all reflections included in the refinement | 0.0804 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4027844.html
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