Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507713
Preview
| Coordinates | 1507713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H21.5 Br0.5 F2 N3 O |
|---|---|
| Calculated formula | C23 H21.5 Br0.5 F2 N3 O |
| Title of publication | Direct and highly enantioselective iso-Pictet-Spengler reactions with α-ketoamides: access to underexplored indole core structures. |
| Authors of publication | Schönherr, Heike; Leighton, James L. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2610 - 2613 |
| a | 12.772 ± 0.001 Å |
| b | 18.1424 ± 0.0015 Å |
| c | 17.4735 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4048.9 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
1507713.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507713.cif |
| 113494 | 2014-05-12 | cif/ Updating files of 1507712, 1507713 Original log message: Adding full bibliography for 1507712--1507713.cif. |
1507713.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507713.cif |
| 59805 | 2012-06-13 | cif/ Adding structures of 1507713 via cif-deposit CGI script. |
1507713.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.