Information card for entry 2006985

Structure parameters

• Formula: C11 H16 Cl N O2
• Calculated formula: C11 H16 Cl N O2
• SMILES: c12ccc(cc1OCO2)CC(C)[NH2+]C.[Cl-]
• Title of publication: Ecstasy: 3,4-Methylenedioxymethamphetamine (MDMA)
• Authors of publication: Morimoto, Bruce H.; Lovell, Scott; Kahr, Bart
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 229 - 231
• a: 9.3482 ± 0.0002 Å
• b: 7.0493 ± 0.0003 Å
• c: 18.0924 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1192.26 ± 0.07 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No