Information card for entry 4029755

Structure parameters

• Formula: C18 H24 N2 O
• Calculated formula: C18 H24 N2 O
• SMILES: C1(=N\CCCC)\C=C(C(=O)c2ccccc12)NCCCC
• Title of publication: Variations in product in reactions of naphthoquinone with primary amines.
• Authors of publication: Singh, Marjit W.; Karmakar, Anirban; Barooah, Nilotpal; Baruah, Jubaraj B.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2007
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 10
• a: 5.4646 ± 0.0011 Å
• b: 11.742 ± 0.002 Å
• c: 13.204 ± 0.002 Å
• α: 69.478 ± 0.011°
• β: 85.113 ± 0.011°
• γ: 85.709 ± 0.012°
• Cell volume: 789.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.176
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No