<i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diol
Ishizuka, Kentaro; Ando, Daisuke; Watanabe, Takashi; Nakamura, Masaharu; Acta Crystallographica Section E 65 (2009) o1389–o1390; doi:10.1107/S1600536809018431

data_2221950
_publ_section_title
<i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diol
_journal_coeditor_code           BX2203
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1389
_journal_page_last               o1390
_journal_paper_doi               10.1107/S1600536809018431
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H26 O7'
_chemical_formula_moiety         'C20 H26 O7'
_chemical_formula_sum            'C20 H26 O7'
_chemical_formula_weight         378.42
_chemical_name_systematic
;
<i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(4-ethoxy-3-methoxyphenyl)propane-\
1,3-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.954(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.929(4)
_cell_length_b                   28.066(10)
_cell_length_c                   13.985(5)
_cell_measurement_reflns_used    7455
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3826(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2006)'
_computing_data_collection       'CrystalClear (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers <i>et al.</i>, 1999)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30389
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8726
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0018Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                3941
_reflns_number_total             8726
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bx2203.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221950
_cod_database_fobs_code          2221950