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Information card for entry 1549126
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| Coordinates | 1549126.cif |
|---|---|
| Structure factors | 1549126.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine |
|---|---|
| Formula | C20 H20 N2 O2 |
| Calculated formula | C20 H20 N2 O2 |
| SMILES | O(c1ccc(cc1)C#CC(N(C#N)C)Cc1ccc(OC)cc1)C |
| Title of publication | [1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine |
| Authors of publication | Yousufuddin, Muhammed; Morales, Ruth; Cassis, Waleed; Brown, Gary W.; Singh, Ravi P.; Lovely, Carl J. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | x180389 |
| a | 15.6203 ± 0.0019 Å |
| b | 8.6349 ± 0.0011 Å |
| c | 13.9758 ± 0.0017 Å |
| α | 90° |
| β | 108.948 ± 0.002° |
| γ | 90° |
| Cell volume | 1782.9 ± 0.4 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207097 (current) | 2018-03-24 | cif/ hkl/ Adding structures of 1549126 via cif-deposit CGI script. |
1549126.cif 1549126.hkl |
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Users of the data should acknowledge the original authors of the
structural data.