Information card for entry 2019253

Structure parameters

• Common name: (<i>S</i>)-2-(Hydroxymethyl)pyrrolidin-1-ium (5<i>R</i>,6<i>S</i>,11<i>R</i>,12<i>S</i>)-8-carboxy-5,6,11,12-tetrahydro-5,12:6,11-bis([1,2]benzeno)dibenzo[<i>a</i>,<i>e</i>][8]annulene-2-carboxylate dichloromethane monosolvate
• Chemical name: (<i>S</i>)-2-(Hydroxymethyl)pyrrolidin-1-ium 5-carboxyheptacyclo[8.6.6.6^2,9^.0^3,8^.0^11,16^.0^17,22^.0^23,28^]octacosa-2,4,6,8,11(16),12,14,17(22),18,20,23(28),24,26-tridecaene-13-carboxylate dichloromethane monosolvate
• Formula: C36 H33 Cl2 N O5
• Calculated formula: C36 H33 Cl2 N O5
• SMILES: ClCCl.[O-]C(=O)c1cc2[C@@H]3c4ccccc4[C@H](c2cc1)[C@H]1c2c([C@@H]3c3c1cc(cc3)C(=O)O)cccc2.OC[C@H]1[NH2+]CCC1
• Title of publication: Absolute configuration determination of the <i>anti</i>-head-to-head photocyclodimer of anthracene-2-carboxylic acid through cocrystallization with <small>L</small>-prolinol
• Authors of publication: Kawanami, Yuko; Tanaka, Hidekazu; Mizoguchi, Jun-ichi; Kanehisa, Nobuko; Fukuhara, Gaku; Nishijima, Masaki; Mori, Tadashi; Inoue, Yoshihisa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1411 - 1413
• a: 11.4579 ± 0.0002 Å
• b: 9.83146 ± 0.00018 Å
• c: 13.8027 ± 0.0003 Å
• α: 90°
• β: 95.6581 ± 0.001°
• γ: 90°
• Cell volume: 1547.27 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No