Conformation of Crystalline 3-(4-Methoxyphenyl)-2,2,4,4-tetramethylpentane
Collins, D. J.; Fallon, G. D.; Jacobs, H. A.; Acta Crystallographica Section C 52 (1996) 3232–3234; doi:10.1107/S0108270196011031

data_2005831
_publ_contact_author
;Gary D. Fallon
 Chemistry Department
 Monash University
 Clayton, Victoria
 Australia 3168.
;
_publ_section_title
;
 Conformation of Crystalline
 3-(4-Methoxyphenyl)-2,2,4,4-tetramethylpentane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3232
_journal_page_last               3234
_journal_paper_doi               10.1107/S0108270196011031
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H26 O'
_chemical_formula_sum            'C16 H26 O'
_chemical_formula_weight         234.4
_chemical_name_systematic
;
 3-(4'-Methoxyphenyl)-2,2,4,4-tetramethylpentane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.52(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.793(7)
_cell_length_b                   8.247(4)
_cell_length_c                   13.699(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      6.4
_cell_volume                     1508.5(13)
_computing_cell_refinement
'Philips PW1100 Diffractometer Control Software'
_computing_data_collection
'Philips PW1100 Diffractometer Control Software'
_computing_data_reduction        'Philips PW1100 Software'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293
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_diffrn_measurement_method       '\q /2\q'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type
'face-indexed numerical (SHELX76; Sheldrick, 1976)'
_exptl_absorpt_process_details   SHELX76
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.03
_exptl_crystal_density_meas      1.01(2)
_exptl_crystal_density_method    'flotation in CCl4/hexane'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             520
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_refine_diff_density_min         -0.248
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
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_reflns_observed_criterion       '[I > 3\s I]'
_cod_data_source_file            ta1097.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1508.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
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