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Information card for entry 2014495
Preview
Coordinates | 2014495.cif |
---|---|
Structure factors | 2014495.hkl |
Original IUCr paper | HTML |
Common name | kd-e-3-19 dmso |
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Chemical name | 9,9'-(1,4-dioxane-2,5-diyldimethylenedioxy)di(7H-furo[3,2-g]chromen-7-one) dimethyl sulfoxide disolvate |
Formula | C36 H40 O12 S2 |
Calculated formula | C36 H40 O12 S2 |
SMILES | O=c1ccc2c(o1)c(OC[C@H]1OC(C)(C)[C@H](OC1(C)C)COc1c3occc3cc3c1oc(=O)cc3)c1c(c2)cco1.CS(=O)C.CS(=O)C |
Title of publication | Candibirin A, a furanocoumarin dimer isolated from <i>Heracleum candicans</i> W<small>ALL</small>. |
Authors of publication | Mitsunobu Doi; Terue Nakamori; Makio Shibano; Masahiko Taniguchi; Nian-He Wang; Kimiye Baba |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 11 |
Pages of publication | o833 - o835 |
a | 10.903 ± 0.002 Å |
b | 13.068 ± 0.002 Å |
c | 24.4 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3476.5 ± 1 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0411 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.0986 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
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/2014495.html
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Users of the data should acknowledge the original authors of the
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