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Information card for entry 4032578
Preview
Coordinates | 4032578.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H29 N5 O5 |
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Calculated formula | C27 H29 N5 O5 |
SMILES | O=C(OC(C)(C)C)N[C@@]1(C(=O)N(N=C1C)c1ccccc1)c1c(nn(c1OC(=O)C)c1ccccc1)C |
Title of publication | Asymmetric Synthesis of Amino-Bis-Pyrazolone Derivatives via an Organocatalytic Mannich Reaction. |
Authors of publication | Chauhan, Pankaj; Mahajan, Suruchi; Kaya, Ugur; Peuronen, Anssi; Rissanen, Kari; Enders, Dieter |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
a | 6.5282 ± 0.0004 Å |
b | 14.5999 ± 0.0011 Å |
c | 14.9551 ± 0.001 Å |
α | 111.076 ± 0.007° |
β | 99.361 ± 0.005° |
γ | 92.468 ± 0.005° |
Cell volume | 1304.31 ± 0.17 Å3 |
Cell temperature | 120.01 ± 0.1 K |
Ambient diffraction temperature | 120.01 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0528 |
Residual factor for significantly intense reflections | 0.0403 |
Weighted residual factors for significantly intense reflections | 0.0898 |
Weighted residual factors for all reflections included in the refinement | 0.0963 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/4032578.html
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