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Information card for entry 1506681
Preview
| Coordinates | 1506681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C88 H76 Cl12 N6 O6 |
|---|---|
| Calculated formula | C88 H76 Cl12 N6 O6 |
| SMILES | ClC(Cl)Cl.O=C1N(c2ccc(c3ccc(c4ccc(N(CC)C(=O)c5cc6C(=O)N(c7ccc(c8ccc(cc8)c8ccc(N(C(=O)c9cc(C(=O)N(c%10ccc(cc%10)c%10ccc(c%11ccc(N(C(=O)c(c6)c5)CC)cc%11)cc%10)CC)cc1c9)CC)cc8)cc7)CC)cc4)cc3)cc2)CC.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Triple helicate constructed by covalent bondings: crystal structure and effective synthesis based on propeller-like substructures. |
| Authors of publication | Tominaga, Masahide; Masu, Hyuma; Katagiri, Kosuke; Kato, Takako; Azumaya, Isao |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 17 |
| Pages of publication | 3785 - 3787 |
| a | 33.749 ± 0.012 Å |
| b | 12.982 ± 0.005 Å |
| c | 19.167 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8398 ± 5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1618 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2229 |
| Weighted residual factors for all reflections included in the refinement | 0.2679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506681.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. |
1506681.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506681.cif |
| 50499 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506681 via cif-deposit CGI script. |
1506681.cif |
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