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Information card for entry 4026459
Preview
Coordinates | 4026459.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H32 N2 O3 |
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Calculated formula | C27 H32 N2 O3 |
SMILES | Oc1c(cc(cc1)C)c1c([O-])c(cc(c1)C#N)c1c(O)ccc(c1)C.[NH+](CC)(CC)CC |
Title of publication | Elongation of Phenoxide C-O Bonds Due to Formation of Multifold Hydrogen Bonds: Statistical, Experimental, and Theoretical Studies |
Authors of publication | Naoto Hayashi; Kazuhito Sato; Yuka Sato; Masayuki Iwagami; Naoki Nishimura; Junro Yoshino; Hiroyuki Higuchi; Tohru Sato |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 5747 - 5758 |
a | 11.444 ± 0.006 Å |
b | 15.267 ± 0.007 Å |
c | 7.877 ± 0.003 Å |
α | 101.11 ± 0.04° |
β | 110.14 ± 0.04° |
γ | 68.83 ± 0.04° |
Cell volume | 1201.2 ± 1 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1736 |
Residual factor for significantly intense reflections | 0.0942 |
Weighted residual factors for significantly intense reflections | 0.2414 |
Weighted residual factors for all reflections included in the refinement | 0.2956 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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