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Information card for entry 2231291
Preview
Coordinates | 2231291.cif |
---|---|
Structure factors | 2231291.hkl |
Original IUCr paper | HTML |
Chemical name | 9-[(Furan-2-ylmethyl)amino]-5-(3,4,5-trimethoxyphenyl)- 5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol- 6(8<i>H</i>)-one |
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Formula | C27 H27 N O8 |
Calculated formula | C27 H27 N O8 |
SMILES | COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2C(=O)OC[C@H]2[C@H](c2c1cc1OCOc1c2)NCc1ccco1 |
Title of publication | 9-[(Furan-2-ylmethyl)amino]-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol-6(8<i>H</i>)-one |
Authors of publication | Luo, Gang; Chen, Hong; Zhou, Jing; Tian, Dan-Li; Zhang, Shi |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 8 |
Pages of publication | o2087 |
a | 11.7374 ± 0.0015 Å |
b | 8.4087 ± 0.0008 Å |
c | 11.8848 ± 0.0016 Å |
α | 90° |
β | 102.693 ± 0.005° |
γ | 90° |
Cell volume | 1144.3 ± 0.2 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0355 |
Residual factor for significantly intense reflections | 0.0296 |
Weighted residual factors for significantly intense reflections | 0.0661 |
Weighted residual factors for all reflections included in the refinement | 0.0673 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2231291.html
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Users of the data should acknowledge the original authors of the
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