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Information card for entry 7225997
Preview
Coordinates | 7225997.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H36 Br O3 |
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Calculated formula | C34 H36 Br O3 |
SMILES | c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@]1(C#Cc1ccc(c2ccc(cc2)Br)cc1)O)C)O.C(C)O |
Title of publication | Designed synthesis of “L” shaped 17-halo-aryl-ethynyl steroids |
Authors of publication | Ochoa, María Eugenia; Aguilar-Granda, Andrés; Ramirez-Montes, Pedro I.; Barba, Victor; López, Yliana; Santillan, Rosa; Farfán, Norberto |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 36 |
Pages of publication | 6830 |
a | 6.5925 ± 0.0001 Å |
b | 22.2328 ± 0.0006 Å |
c | 10.2751 ± 0.0002 Å |
α | 90° |
β | 100.232 ± 0.001° |
γ | 90° |
Cell volume | 1482.07 ± 0.05 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0552 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.0845 |
Weighted residual factors for all reflections included in the refinement | 0.0924 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7225997.html
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