Bis[5,5-bis(4-methoxyphenyl)-3,3-dimethyl-2-tetrahydrofuranyl] Ether
Barnes, J. C.; Horspool, W. M.; Hynd, G.; Armesto, D.; Ramos, A.; Acta Crystallographica Section C 52 (1996) 2296–2298; doi:10.1107/S0108270196004088

data_2005385
_publ_section_title
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 Bis[5,5-bis(4-methoxyphenyl)-3,3-dimethyl-2-tetrahydrofuranyl] Ether
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2296
_journal_page_last               2298
_journal_paper_doi               10.1107/S0108270196004088
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C40 H46 O7'
_chemical_formula_weight         638.77
_chemical_melting_point          437.6(5)
_chemical_name_systematic
;
 Bis[5,5-di(4'-methoxyphenyl)-3,3-dimethyl-2-tetrahydrofuranyl] ether.
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.104(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2841(11)
_cell_length_b                   8.3869(13)
_cell_length_c                   28.3216(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3549.7(6)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Enraf-Nonius, 1990)'
_computing_data_reduction        MADNES
_computing_molecular_graphics
'PLATON92 (Spek, 1992a), PLUTON92 (Spek, 1992b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 FAST system'
_diffrn_measurement_method       'Area detector scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11437
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        'none detected'
_diffrn_standards_interval_count 'Standard reflections: see text'
_diffrn_standards_number
;
See exptl special details.
;
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.822
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1066
_refine_ls_wR_factor_obs         0.0967
_reflns_number_observed          3159
_reflns_number_total             5376
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1146.cif
_cod_data_source_block           hynd
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '164-165\%C' was changed to
'437.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0380P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2005385