(1<i>S</i>)-1-Phenylethanaminium 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>-[2,2'-biinden]-2-yl]methyl}benzoate
Frampton, Christopher S.; Zhang, Tao; Scalabrino, Gaia A.; Frankish, Neil; Sheridan, Helen; Acta Crystallographica Section C 68 (2012) o323–o326; doi:10.1107/S0108270112031265

data_2018583
_publ_section_title
;
 (1<i>S</i>)-1-Phenylethanaminium
 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>-[2,2'-biinden]-2-yl]methyl}benzoate
;
_journal_coeditor_code           SK3440
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o323
_journal_page_last               o326
_journal_paper_doi               10.1107/S0108270112031265
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H12 N + , C26 H21 O3 -'
_chemical_formula_moiety         'C8 H12 N +, C26 H21 O3 -'
_chemical_formula_sum            'C34 H33 N O3'
_chemical_formula_weight         503.61
_chemical_melting_point          467.5
_chemical_name_common
;
PH46 (S)-(-)-methylbenzylamine salt
;
_chemical_name_systematic
;
(1<i>S</i>)-1-Phenylethanaminium
4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>-
[2,2'-biinden]-2-yl]methyl}benzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.678(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0350(3)
_cell_length_b                   10.1713(3)
_cell_length_c                   11.8533(3)
_cell_measurement_reflns_used    17123
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      75.9067
_cell_measurement_theta_min      3.7337
_cell_volume                     1327.68(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.5598
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer, with Cu at zero and an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25532
_diffrn_reflns_theta_full        74.47
_diffrn_reflns_theta_max         74.47
_diffrn_reflns_theta_min         3.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details 'Flack (1983), with 2343 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(15)
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                5157
_reflns_number_total             5221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3440.cif
_cod_data_source_block           I
_cod_database_code               2018583
_cod_database_fobs_code          2018583