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Information card for entry 7108463
Preview
Coordinates | 7108463.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H37 Br4 Cl3 O4 |
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Calculated formula | C45 H37 Br4 Cl3 O4 |
SMILES | Brc1cc([C@@H]2[C@H]3[C@@H](C=C4c5ccccc5CC[C@H]24)COC3=O)cc(Br)c1.Brc1cc([C@H]2[C@@H]3[C@H](C=C4c5ccccc5CC[C@@H]24)COC3=O)cc(Br)c1.ClC(Cl)Cl |
Title of publication | Reengineered epipodophyllotoxin |
Authors of publication | Igor Magedov; Nikolai Evdokimov; Menuka Karki; Amanda Peretti; Dustin Lima; Lilia Frolova; Mary Reisenauer; Anntherese Romero; Paul Tongwa; Alexandr Fonari; Jeff Altig; Snezna Rogelj; Mikhail Antipin; Charles Shuster; Alexander Kornienko |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 10416 |
a | 9.0997 ± 0.0012 Å |
b | 13.8505 ± 0.0018 Å |
c | 16.388 ± 0.002 Å |
α | 90.673 ± 0.002° |
β | 96.255 ± 0.002° |
γ | 96.812 ± 0.002° |
Cell volume | 2038 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0428 |
Residual factor for significantly intense reflections | 0.0301 |
Weighted residual factors for significantly intense reflections | 0.0715 |
Weighted residual factors for all reflections included in the refinement | 0.0782 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7108463.html
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Users of the data should acknowledge the original authors of the
structural data.