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Information card for entry 2241085
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| Coordinates | 2241085.cif |
|---|---|
| Structure factors | 2241085.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,4,5,6,7,8,9,10,11,12,13-Undecahydrocyclododeca[<i>c</i>]pyrazol-3-ol |
|---|---|
| Formula | C13 H22 N2 O |
| Calculated formula | C13 H22 N2 O |
| SMILES | Oc1n[nH]c2c1CCCCCCCCCC2 |
| Title of publication | Crystal structure of 1,4,5,6,7,8,9,10,11,12,13-undecahydrocyclododeca[<i>c</i>]pyrazol-3-ol |
| Authors of publication | Raymond, Casey C.; Knopp, Michael A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o752 - o753 |
| a | 30.008 ± 0.002 Å |
| b | 7.4764 ± 0.0005 Å |
| c | 11.6516 ± 0.0008 Å |
| α | 90° |
| β | 105.437 ± 0.0012° |
| γ | 90° |
| Cell volume | 2519.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241085.cif 2241085.hkl |
| 158339 | 2015-09-26 | cif/ hkl/ Adding structures of 2241085 via cif-deposit CGI script. |
2241085.cif 2241085.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.