Information card for entry 2104081

Structure parameters

• Chemical name: 2-spiro(cycloheptane)-4-thiono-[5,6,7,8]-tetrahydro-(1H,4H)-3,1-cyclo- heptatiazine
• Formula: C15 H23 N S2
• Calculated formula: C15 H23 N S2
• SMILES: S=C1SC2(NC3C1CCCCC3)CCCCCC2
• Title of publication: Molecular and crystalline structure of cycloheptanespiro-3'(4'<i>H</i>)-6',7',8',9'-tetrahydrocyclohexa[<i>b</i>][1,4]thiazole-2'(5'<i>H</i>)-thione from powder synchrotron X-ray diffraction data
• Authors of publication: Avila, Edward E.; Mora, Asiloé J.; Delgado, Gerzon E.; Contreras, Ricardo R.; Fitch, Andrew N.; Brunelli, Michela
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: 217 - 222
• a: 13.11563 ± 0.00004 Å
• b: 21.32201 ± 0.00006 Å
• c: 11.75591 ± 0.00003 Å
• α: 90°
• β: 113.99 ± 0.0001°
• γ: 90°
• Cell volume: 3003.57 ± 0.015 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/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 2.51
• Diffraction radiation wavelength: 1.25248 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes