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Information card for entry 4511730
Preview
| Coordinates | 4511730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-bis[4-estren-17?-ethynyl-18a-homo-17?-ol-3-one]-benzene |
|---|---|
| Formula | C50 H61 N O4 |
| Calculated formula | C50 H61 N O4 |
| SMILES | O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#Cc1ccc(C#C[C@]2([C@]3(CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@H]45)[C@@H]3CC2)CC)O)cc1)O)CC.CC#N |
| Title of publication | Steroidal Wheel-and-Axle Host Type Molecules: Insights from Awkward Shape, Conformation,Z′ > 1 and Packing |
| Authors of publication | Ramirez-Montes, Pedro I.; Ochoa, María E.; Santillan, Rosa; Ramírez, Daniel J.; Farfán, Norberto |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4681 |
| a | 13.5242 ± 0.0002 Å |
| b | 13.479 ± 0.00029 Å |
| c | 23.9472 ± 0.0005 Å |
| α | 90° |
| β | 100.92 ± 0.0011° |
| γ | 90° |
| Cell volume | 4286.36 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1415 |
| Residual factor for significantly intense reflections | 0.0938 |
| Weighted residual factors for significantly intense reflections | 0.2083 |
| Weighted residual factors for all reflections included in the refinement | 0.232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179664 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511730.cif |
| 122843 | 2014-09-06 | cif/ Updating files of 4511730, 4511731, 4511732 Original log message: Adding full bibliography for 4511730--4511732.cif. |
4511730.cif |
| 121000 | 2014-08-01 | cif/ Adding structures of 4511730 via cif-deposit CGI script. |
4511730.cif |
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Users of the data should acknowledge the original authors of the
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