Crystal structure of racemic <i>cis</i>-2-amino-1,2-diphenylethanol (ADE)
Fujii, Isao; Acta Crystallographica Section E 71 (2015) 1539–1541; doi:10.1107/S2056989015022318

data_2241361
_publ_section_title
;
 Crystal structure of racemic <i>cis</i>-2-amino-1,2-diphenylethanol (ADE)
;
_journal_coeditor_code           SU5243
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1539
_journal_page_last               1541
_journal_paper_doi               10.1107/S2056989015022318
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H15 N O'
_chemical_formula_moiety         'C14 H15 N O'
_chemical_formula_sum            'C14 H15 N O'
_chemical_formula_weight         213.27
_chemical_name_common            <i>cis</i>-2-Amino-1,2-diphenylethanol
_chemical_name_systematic
;
<i>cis</i>-2-Amino-1,2-diphenylethanol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 105.680(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7752(17)
_cell_length_b                   5.7573(10)
_cell_length_c                   12.2887(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1142.7(3)
_computing_cell_refinement
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1989)
;
_computing_data_collection
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1989)
;
_computing_data_reduction
;
<i>XCAD4</i> (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009), <i>publCIF</i> (Westrip, 2010),
and  <i>WinGX</i> (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Entaf--Nonius CAD-4'
_diffrn_measurement_method       '2\q-\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'tube sealed'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2442
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_coef       0.0107(9)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0588P)^2^+0.2117P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2058
_reflns_number_total             2354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5243sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2241361
_cod_database_fobs_code          2241361
_shelx_hkl_checksum              71754
_shelx_res_checksum              70174