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Information card for entry 1518014
Preview
| Coordinates | 1518014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H28 N2 O5 |
|---|---|
| Calculated formula | C25 H28 N2 O5 |
| SMILES | C12=CC=CC=C[C@H]1CC1=C(C(=O)N([C@]1(O2)OCC)C(C)(C)C)Cc1ccc(cc1)N(=O)=O.C12=CC=CC=C[C@@H]1CC1=C(C(=O)N([C@@]1(O2)OCC)C(C)(C)C)Cc1ccc(cc1)N(=O)=O |
| Title of publication | Multicomponent cascade cycloaddition involving tropone, allenoate, and isocyanide: a rapid access to a 7,6,5-fused tricyclic skeleton. |
| Authors of publication | Jia, Shuanglong; Su, Shikuan; Li, Chunju; Jia, Xueshun; Li, Jian |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 5604 - 5607 |
| a | 9.9083 ± 0.0017 Å |
| b | 14.668 ± 0.003 Å |
| c | 17.891 ± 0.003 Å |
| α | 69.407 ± 0.002° |
| β | 78.799 ± 0.002° |
| γ | 74.676 ± 0.002° |
| Cell volume | 2332.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518014.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. |
1518014.cif |
| 127269 | 2014-11-12 | cif/ Updating files of 1518014, 1518015 Original log message: Adding full bibliography for 1518014--1518015.cif. |
1518014.cif |
| 125420 | 2014-10-15 | cif/ Adding structures of 1518014 via cif-deposit CGI script. |
1518014.cif |
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