Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019253
Preview
| Coordinates | 2019253.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (<i>S</i>)-2-(Hydroxymethyl)pyrrolidin-1-ium (5<i>R</i>,6<i>S</i>,11<i>R</i>,12<i>S</i>)-8-carboxy-5,6,11,12-tetrahydro-5,12:6,11-bis([1,2]benzeno)dibenzo[<i>a</i>,<i>e</i>][8]annulene-2-carboxylate dichloromethane monosolvate |
|---|---|
| Chemical name | (<i>S</i>)-2-(Hydroxymethyl)pyrrolidin-1-ium 5-carboxyheptacyclo[8.6.6.6^2,9^.0^3,8^.0^11,16^.0^17,22^.0^23,28^]octacosa-2,4,6,8,11(16),12,14,17(22),18,20,23(28),24,26-tridecaene-13-carboxylate dichloromethane monosolvate |
| Formula | C36 H33 Cl2 N O5 |
| Calculated formula | C36 H33 Cl2 N O5 |
| SMILES | ClCCl.[O-]C(=O)c1cc2[C@@H]3c4ccccc4[C@H](c2cc1)[C@H]1c2c([C@@H]3c3c1cc(cc3)C(=O)O)cccc2.OC[C@H]1[NH2+]CCC1 |
| Title of publication | Absolute configuration determination of the <i>anti</i>-head-to-head photocyclodimer of anthracene-2-carboxylic acid through cocrystallization with <small>L</small>-prolinol |
| Authors of publication | Kawanami, Yuko; Tanaka, Hidekazu; Mizoguchi, Jun-ichi; Kanehisa, Nobuko; Fukuhara, Gaku; Nishijima, Masaki; Mori, Tadashi; Inoue, Yoshihisa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1411 - 1413 |
| a | 11.4579 ± 0.0002 Å |
| b | 9.83146 ± 0.00018 Å |
| c | 13.8027 ± 0.0003 Å |
| α | 90° |
| β | 95.6581 ± 0.001° |
| γ | 90° |
| Cell volume | 1547.27 ± 0.05 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019253.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019253.cif |
| 91207 | 2013-12-09 | cif/ Adding structures of 2019253 via cif-deposit CGI script. |
2019253.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.