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Information card for entry 7221973
Preview
Coordinates | 7221973.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H28 N2 O S |
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Calculated formula | C21 H28 N2 O S |
SMILES | S=C(Nc1c(cc(cc1C)C)C)NC(=O)C12CC3CC(C1)CC(C2)C3 |
Title of publication | Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis |
Authors of publication | Saeed, Aamer; Bolte, Michael; Erben, Mauricio F.; Pérez, Hiram |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 39 |
Pages of publication | 7551 |
a | 7.6584 ± 0.0007 Å |
b | 10.2121 ± 0.0008 Å |
c | 13.1295 ± 0.0011 Å |
α | 108.228 ± 0.006° |
β | 97.789 ± 0.007° |
γ | 92.502 ± 0.007° |
Cell volume | 962.26 ± 0.15 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0434 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.1064 |
Weighted residual factors for all reflections included in the refinement | 0.1084 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/7221973.html
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