Information card for entry 2019795

Structure parameters

• Formula: C11 H16 Cl N O2
• Calculated formula: C11 H16 Cl N O2
• Title of publication: The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)
• Authors of publication: Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 8.8661 ± 0.0005 Å
• b: 6.9379 ± 0.0004 Å
• c: 17.12 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1053.1 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes