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Information card for entry 1507689
Preview
| Coordinates | 1507689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H44 B N5 O |
|---|---|
| Calculated formula | C32 H44 B N5 O |
| SMILES | O=C1CC[C@H]2N([BH2-]c3n(cc[n+]3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)N=N[C@@H]12.O=C1CC[C@@H]2N([BH2-]c3n(cc[n+]3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)N=N[C@H]12 |
| Title of publication | [3 + 2]-dipolar cycloaddition reactions of an N-heterocyclic carbene boryl azide. |
| Authors of publication | Merling, Everett; Lamm, Vladimir; Geib, Steven J.; Lacôte, Emmanuel; Curran, Dennis P. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2690 - 2693 |
| a | 15.4372 ± 0.0006 Å |
| b | 18.7975 ± 0.0008 Å |
| c | 21.1721 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6143.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1719 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.822 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507689.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507689.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507689.cif |
| 59789 | 2012-06-13 | cif/ Adding structures of 1507689 via cif-deposit CGI script. |
1507689.cif |
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