Information card for entry 2104475

Structure parameters

• Chemical name: ethyl 1',2',3',4',4a',5',6',7'-octahydrodispiro[cyclohexane-1,2'- quinazoline-4',1''-cyclohexane]-8'-carbodithioate
• Formula: C21 H34 N2 S2
• Calculated formula: C21 H34 N2 S2
• SMILES: S=C(SCC)C1=C2NC3(NC4(C2CCC1)CCCCC4)CCCCC3
• Title of publication: Structure and conformational analysis of a bidentate pro-ligand, C~21~H~34~N~2~S~2~, from powder synchrotron diffraction data and solid-state DFTB calculations
• Authors of publication: Ávila, Edward E.; Mora, Asiloé J.; Delgado, Gerzon E.; Contreras, Ricardo R.; Rincón, Luis; Fitch, Andrew N.; Brunelli, Michela
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: 639 - 646
• a: 21.7356 ± 0.0004 Å
• b: 10.0565 ± 0.0002 Å
• c: 9.45108 ± 0.00018 Å
• α: 90°
• β: 99.9602 ± 0.0008°
• γ: 90°
• Cell volume: 2034.72 ± 0.07 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections: 2.3
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.80098 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes