Information card for entry 4035033

Structure parameters

• Formula: C10 H13 N O2 S
• Calculated formula: C10 H13 N O2 S
• Title of publication: Origin of the Thiopyrone CTP-431 "Unexpectedly" Isolated from the Marine Sponge Cacospongia mycofijiensis.
• Authors of publication: Przeslak, Adam D.; Inman, Martyn; Lewis, William; Moody, Christopher J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10595 - 10601
• a: 11.19566 ± 0.00005 Å
• b: 11.19566 ± 0.00005 Å
• c: 16.25033 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.86 ± 0.019 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No