Information card for entry 7050183

Structure parameters

• Formula: C17 H22 N4 O2
• Calculated formula: C17.5 H22 N4 O2
• SMILES: O=C(OC1C[C@H]2N([C@H](CCC2)C1)C)Nc1nc2c([nH]1)cccc2.CCCCCC
• Title of publication: Synthesis, spectroscopic and crystallographic study of some carbamates from an azabicyclic chloroformate and primary heterocyclic amines
• Authors of publication: Isabel Iriepa; F. Javier Villasante; Enrique Gálvez; Juana Bellanato; Avelino Martín; Pilar Gómez-Sal
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 618 - 624
• a: 13.644 ± 0.003 Å
• b: 14.574 ± 0.005 Å
• c: 17.816 ± 0.004 Å
• α: 90°
• β: 106.64 ± 0.012°
• γ: 90°
• Cell volume: 3394.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.227
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2287
• Weighted residual factors for all reflections included in the refinement: 0.3129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No