Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556101
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1556101.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H48 N4 O3 |
---|---|
Calculated formula | C52 H48 N4 O3 |
SMILES | [C@@H]1(O[C@@H](C2=C(c3ccc(cc3)C)c3[nH]c(C(c4ccc(C)cc4)=c4nc(C(c5ccc(C)cc5)=c5[nH]c(=C(C1=N2)c1ccc(cc1)C)cc5)cc4)cc3)OCC)OCC.[C@H]1(O[C@H](C2=C(c3ccc(cc3)C)c3[nH]c(C(c4ccc(C)cc4)=c4nc(C(c5ccc(C)cc5)=c5[nH]c(=C(C1=N2)c1ccc(cc1)C)cc5)cc4)cc3)OCC)OCC |
Title of publication | Free base meso-tetraaryl-morpholinochlorins and porpholactone from meso-tetraaryl-2,3-dihydroxy-chlorin. |
Authors of publication | McCarthy, Jason R.; Jenkins, Hilary A.; Brückner, Christian |
Journal of publication | Organic letters |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 1 |
Pages of publication | 19 - 22 |
a | 9.935 ± 0.002 Å |
b | 15.483 ± 0.003 Å |
c | 15.666 ± 0.003 Å |
α | 66.557 ± 0.003° |
β | 76.89 ± 0.004° |
γ | 77.978 ± 0.004° |
Cell volume | 2134.4 ± 0.7 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 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 | 0.0827 |
Residual factor for significantly intense reflections | 0.0614 |
Weighted residual factors for significantly intense reflections | 0.1855 |
Weighted residual factors for all reflections included in the refinement | 0.1972 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1556101.html
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.