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Information card for entry 2234956
Preview
Coordinates | 2234956.cif |
---|---|
Structure factors | 2234956.hkl |
Original IUCr paper | HTML |
Chemical name | Dimethyl 2-(22,24-dimethyl-23-oxo-8,11,14-trioxa-25- azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18- hexaen-25-yl)but-2-enedioate |
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Formula | C29 H33 N O8 |
Calculated formula | C29 H33 N O8 |
SMILES | O=C(OC)/C=C(/N1[C@H]2c3ccccc3OCCOCCOc3ccccc3[C@@H]1[C@H](C(=O)[C@H]2C)C)C(=O)OC |
Title of publication | Dimethyl 2-[22,24-dimethyl-23-oxo-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaen-25-yl]but-2-enedioate |
Authors of publication | Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Kolyadina, Nadezhda M.; Khrustalev, Victor N. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 6 |
Pages of publication | o1588 - o1589 |
a | 8.8135 ± 0.0004 Å |
b | 8.9469 ± 0.0004 Å |
c | 18.3067 ± 0.0009 Å |
α | 79.077 ± 0.001° |
β | 78.218 ± 0.001° |
γ | 69.8 ± 0.001° |
Cell volume | 1315.05 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0542 |
Residual factor for significantly intense reflections | 0.0436 |
Weighted residual factors for significantly intense reflections | 0.1112 |
Weighted residual factors for all reflections included in the refinement | 0.1173 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2234956.html
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