<i>erythro</i>-2-(2,6-Dimethoxy-4-methylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
Langer, Vratislav; Lundquist, Knut; Miksche, Gerhard E.; Acta Crystallographica Section E 61 (2005) o1001–o1003; doi:10.1107/S1600536805007865

data_2205397
_publ_section_title
<i>erythro</i>-2-(2,6-Dimethoxy-4-methylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1001
_journal_page_last               o1003
_journal_paper_doi               10.1107/S1600536805007865
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H26 O8'
_chemical_formula_moiety         'C20 H26 O8'
_chemical_formula_sum            'C20 H26 O8'
_chemical_formula_weight         394.41
_chemical_melting_point          .42E-305
_chemical_name_systematic
;
erythro-2-(2,6-Dimethoxy-4-methylphenoxy)-1-(4-hydroxy-3,5-
dimethoxyphenyl)propane-1,3-diol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.8520(10)
_cell_angle_beta                 86.1500(10)
_cell_angle_gamma                83.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6930(2)
_cell_length_b                   8.8976(2)
_cell_length_c                   13.1057(3)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      1.62
_cell_volume                     965.96(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
'SAINT (Siemens, 1995) and SADABS (Sheldrick, 2002'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10905
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0497P)^2^+0.3785P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2409
_reflns_number_total             3607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6164.cif
_cod_data_source_block           I
_cod_database_code               2205397
_cod_database_fobs_code          2205397