Information card for entry 4026483

Structure parameters

• Formula: C13 H22 N2 O2 P
• Calculated formula: C13 H21 N2 O2 P
• SMILES: P1(N2CCOCC2)(N2CCOCC2)=CC=CC=C1
• Title of publication: Electrocyclization of Phosphahexatrienes: An Approach to λ5-Phosphinines
• Authors of publication: Yurii V. Svyaschenko; Bogdan B. Barnych; Dmitriy M. Volochnyuk; Nadiya V. Shevchuk; Aleksandr N. Kostyuk
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6125 - 6133
• a: 7.6538 ± 0.0001 Å
• b: 11.5537 ± 0.0002 Å
• c: 15.5946 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.03 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No