Information card for entry 2018270

Structure parameters

• Chemical name: (2<i>RS</i>,3<i>RS</i>)-5-amino-3-[4-(3-methoxyphenyl)piperazin-1-yl]- 1,2,3,4-tetrahydronaphthalen-2-ol
• Formula: C21 H27 N3 O2
• Calculated formula: C21 H27 N3 O2
• SMILES: c1(cccc2c1C[C@H]([C@@H](C2)O)N1CCN(CC1)c1cc(ccc1)OC)N.c1(cccc2c1C[C@@H]([C@H](C2)O)N1CCN(CC1)c1cc(ccc1)OC)N
• Title of publication: Powder X-ray study of racemic (2<i>RS</i>,3<i>RS</i>)-5-amino-3-[4-(3-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
• Authors of publication: Assaad, Thaer; Rukiah, Mwaffak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o469 - o472
• a: 12.6234 ± 0.0003 Å
• b: 8.90929 ± 0.00016 Å
• c: 17.2752 ± 0.0003 Å
• α: 90°
• β: 102.854 ± 0.0011°
• γ: 90°
• Cell volume: 1894.18 ± 0.07 ų
• Cell temperature: 298 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: 1.65
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No