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Information card for entry 4030756
Preview
| Coordinates | 4030756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 Br N2 O |
|---|---|
| Calculated formula | C12 H15 Br N2 O |
| SMILES | Brc1ccc([C@@](C(N)=NO)(C)C2CC2)cc1 |
| Title of publication | Development of an Asymmetric Synthesis of a Chiral Quaternary FLAP Inhibitor. |
| Authors of publication | Fandrick, Keith R.; Mulder, Jason A.; Patel, Nitinchandra D.; Gao, Joe; Konrad, Michael; Archer, Elizabeth; Buono, Frederic G.; Duran, Adil; Schmid, Rolf; Daeubler, Juergen; Desrosiers, Jean-Nicolas; Zeng, Xingzhong; Rodriguez, Sonia; Ma, Shengli; Qu, Bo; Li, Zhibin; Fandrick, Daniel R.; Grinberg, Nelu; Lee, Heewon; Bosanac, Todd; Takahashi, Hidenori; Chen, Zhidong; Bartolozzi, Alessandra; Nemoto, Peter; Busacca, Carl A.; Song, Jinhua J.; Yee, Nathan K.; Mahaney, Paige E.; Senanayake, Chris H. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1651 - 1660 |
| a | 9.3644 ± 0.0019 Å |
| b | 11.804 ± 0.003 Å |
| c | 11.909 ± 0.003 Å |
| α | 65.119 ± 0.011° |
| β | 89.81 ± 0.012° |
| γ | 89.633 ± 0.011° |
| Cell volume | 1194.2 ± 0.5 Å3 |
| Ambient diffraction temperature | 100.02 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0878 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190287 (current) | 2017-01-09 | cif/4: Fixing Z values and formulae |
4030756.cif |
| 178486 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07. |
4030756.cif |
| 132718 | 2015-03-04 | cif/ Adding structures of 4030756 via cif-deposit CGI script. |
4030756.cif |
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Users of the data should acknowledge the original authors of the
structural data.