Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501948
Preview
| Coordinates | 1501948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H37 N O |
|---|---|
| Calculated formula | C49 H37 N O |
| SMILES | OC1(c2c(C(c3ccccc3)(c3ccccc3)c3c1c(n(c3c1ccccc1)c1ccc(cc1)C)c1ccccc1)cccc2)c1ccccc1 |
| Title of publication | Preparation of allenephosphoramide and its utility in the preparation of 4,9-dihydro-2h-benzo[f]isoindoles. |
| Authors of publication | Yin, Guangwei; Zhu, Yuanxun; Zhang, Li; Lu, Ping; Wang, Yanguang |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 940 - 943 |
| a | 12.3332 ± 0.0006 Å |
| b | 12.9665 ± 0.0009 Å |
| c | 13.9933 ± 0.0008 Å |
| α | 100.449 ± 0.005° |
| β | 111.684 ± 0.005° |
| γ | 112.065 ± 0.005° |
| Cell volume | 1789 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0917 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1501948.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1501948.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501948.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501948.cif |
| 35286 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501948 via cif-deposit CGI script. |
1501948.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.