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Information card for entry 4036597
Preview
Coordinates | 4036597.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H21 N O |
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Calculated formula | C19 H21 N O |
SMILES | O=C(N1CCCC(c2c(cccc12)C)C)c1ccccc1 |
Title of publication | Stereochemistry of N-Benzoyl-5-substituted-1-benzazepines Revisited: Synthesis of the Conformationally Biased Derivatives and Revision of the Reported Structure. |
Authors of publication | Tabata, Hidetsugu; Yoneda, Tetsuya; Tasaka, Tomohiko; Ito, Shigekazu; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 8 |
Pages of publication | 3136 - 3148 |
a | 7.7089 ± 0.0003 Å |
b | 11.7832 ± 0.0004 Å |
c | 17.474 ± 0.0006 Å |
α | 90° |
β | 100.653 ± 0.0019° |
γ | 90° |
Cell volume | 1559.9 ± 0.1 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 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 significantly intense reflections | 0.0325 |
Weighted residual factors for all reflections included in the refinement | 0.1006 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036597.html
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