<i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1,3-propanediol
Langer, Vratislav; Lundquist, Knut; Stomberg, Rolf; von Unge, Sverker; Acta Crystallographica Section E 58 (2002) o90–o92; doi:10.1107/S1600536801021869

data_2200850
_publ_section_title
<i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1,3-propanediol
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o90
_journal_page_last               o92
_journal_paper_doi               10.1107/S1600536801021869
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H24 O7'
_chemical_formula_moiety         'C19 H24 O7'
_chemical_formula_sum            'C19 H24 O7'
_chemical_formula_weight         364.38
_chemical_melting_point          384.0(10)
_chemical_name_systematic
;
threo-2-(2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1,3-propanediol
;
_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                98.9130(10)
_cell_angle_beta                 90.6640(10)
_cell_angle_gamma                97.3280(10)
_cell_formula_units_Z            2
_cell_length_a                   6.1632(2)
_cell_length_b                   9.1891(3)
_cell_length_c                   15.9231(5)
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.26
_cell_volume                     883.17(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0493
_diffrn_reflns_av_sigmaI/netI    .0574
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9676
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .104
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .02
_refine_diff_density_max         .242
_refine_diff_density_min         -.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          .0930
_refine_ls_R_factor_gt           .0506
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2595P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1033
_refine_ls_wR_factor_ref         .1226
_reflns_number_gt                2141
_reflns_number_total             3238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6139.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '383--385 k' was changed to
'384.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '383--385 k' was changed to
'384.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200850
_cod_database_fobs_code          2200850