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Information card for entry 4509386
Preview
Coordinates | 4509386.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C51 H78 N2 O12.5 |
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Calculated formula | C51 H78 N2 O12.5 |
SMILES | O=C1N2c3cc(OC)c(OC)cc3[C@@]34[C@@H]2[C@@H]2[C@@H](OCC=C5[C@@H]2C[C@@H]3[NH+](CC4)C5)C1.O[C@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.OCC.OCC.O.O |
Title of publication | Structures of Brucinium Cholate: Bile Acid and Strychnine Derivatives Meet in the Crystals |
Authors of publication | Hisaki, Ichiro; Shizuki, Norie; Aburaya, Kazuaki; Katsuta, Masanori; Tohnai, Norimitsu; Miyata, Mikiji |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 3 |
Pages of publication | 1280 |
a | 8.0373 ± 0.0002 Å |
b | 17.3175 ± 0.0005 Å |
c | 18.8337 ± 0.0006 Å |
α | 87.7 ± 0.0018° |
β | 77.701 ± 0.0017° |
γ | 76.579 ± 0.0017° |
Cell volume | 2491.16 ± 0.13 Å3 |
Cell temperature | 213.1 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for significantly intense reflections | 0.0667 |
Weighted residual factors for all reflections included in the refinement | 0.2045 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.