(2<i>S</i>,3<i>S</i>)-2-(<i>N</i>,<i>N</i>-Dibenzylamino)butane-1,3-diol refined using a multipolar atom model
Ejsmont, Krzysztof; Joly, Jean-Pierre; Wenger, Emmanuel; Jelsch, Christian; Acta Crystallographica Section C 64 (2008) o18–o20; doi:10.1107/S0108270107043296

data_2016373
_publ_section_title
;
 (2<i>S</i>,3<i>S</i>)-2-(<i>N</i>,<i>N</i>-Dibenzylamino)butane-1,3-diol
 refined using a multipolar atom model
;
_journal_coeditor_code           DN3056
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o18
_journal_page_last               o20
_journal_paper_doi               10.1107/S0108270107043296
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H23 N1 O2'
_chemical_formula_moiety         'C18 H23 N1 O2'
_chemical_formula_sum            'C18 H23 N O2'
_chemical_formula_weight         285.37
_chemical_name_systematic        (2S,3S)-2-(N,N-dibenzylamino)butane-1,3-diol
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.126(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6701(4)
_cell_length_b                   6.6520(10)
_cell_length_c                   16.060(2)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.53
_cell_volume                     1670.4(4)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2016
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0542P)^2^+0.7930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1965
_reflns_number_total             2016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dn3056.cif
_cod_data_source_block           II
_cod_original_cell_volume        1670.4(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C18 H23 N1 O2'
_cod_database_code               2016373
_cod_database_fobs_code          2016373