Information card for entry 7203441

Structure parameters

• Chemical name: (E)-N,N-dimethyl-9-(naphthalen-1-yl)-5-(naphthalen-2-ylmethylene) -2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthen-4a-amine hydrochloride salt
• Formula: C36 H38 Cl N O
• Calculated formula: C36 H38 Cl N O
• SMILES: [Cl-].O1[C@]2([NH+](C)C)[C@H]([C@@H](C3=C1/C(=C/c1c4ccccc4ccc1)CCC3)c1c3ccccc3ccc1)CCCC2.[Cl-].O1[C@@]2([NH+](C)C)[C@@H]([C@H](C3=C1/C(=C/c1c4ccccc4ccc1)CCC3)c1c3ccccc3ccc1)CCCC2
• Title of publication: A direct, efficient synthesis of unsymmetrically substituted bis(arylidene)alkanones
• Authors of publication: Rosamilia, Anthony E.; Giarrusso, Marilena A.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Green Chemistry
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 1042
• a: 11.5683 ± 0.0004 Å
• b: 12.3023 ± 0.0004 Å
• c: 13.6088 ± 0.0005 Å
• α: 98.825 ± 0.001°
• β: 110.125 ± 0.002°
• γ: 111.483 ± 0.002°
• Cell volume: 1603.3 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1809
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No