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Information card for entry 1503476
Preview
| Coordinates | 1503476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H36 N2 O2 |
|---|---|
| Calculated formula | C48 H36 N2 O2 |
| SMILES | O(c1c(c2c3nc4c(c(c3CCc2cc1)c1ccccc1)cccc4)c1c(OC)ccc2c1c1nc3c(c(c1CC2)c1ccccc1)cccc3)C |
| Title of publication | Efficient dibenzo[c]acridine helicene-like synthesis and resolution: scaleup, structural control, and high chiroptical properties. |
| Authors of publication | Jierry, Loïc; Harthong, Steven; Aronica, Christophe; Mulatier, Jean-Christophe; Guy, Laure; Guy, Stéphan |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 288 - 291 |
| a | 11.4305 ± 0.0008 Å |
| b | 25.443 ± 0.002 Å |
| c | 12.0501 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3504.5 ± 0.4 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections | 0.1145 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9889 |
| Diffraction radiation wavelength | 1.5418 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. |
1503476.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. |
1503476.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503476.cif |
| 37858 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503476 via cif-deposit CGI script. |
1503476.cif |
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Users of the data should acknowledge the original authors of the
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