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Information card for entry 1544201
Preview
| Coordinates | 1544201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 F N3 O |
|---|---|
| Calculated formula | C27 H20 F N3 O |
| SMILES | Fc1ccc(cc1)/C=C/C(=O)N(N=C(c1ccccc1)c1ccccc1)c1ncccc1 |
| Title of publication | Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination. |
| Authors of publication | Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 85 - 90 |
| a | 12.2208 ± 0.0005 Å |
| b | 12.9781 ± 0.0004 Å |
| c | 15.6515 ± 0.0003 Å |
| α | 90.05 ± 0.002° |
| β | 96.32 ± 0.002° |
| γ | 117.495 ± 0.003° |
| Cell volume | 2184.84 ± 0.13 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544201.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1544201.cif |
| 196311 | 2017-05-06 | cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif. |
1544201.cif |
| 191529 | 2017-02-04 | cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif. |
1544201.cif |
| 186770 | 2016-09-25 | cif/ Adding structures of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 via cif-deposit CGI script. |
1544201.cif |
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Users of the data should acknowledge the original authors of the
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