1,4-Bis(1,1-dimethylpropyl)-2,5-dimethoxybenzene
Amimoto, Kiichi; Acta Crystallographica Section E 67 (2011) o2708–; doi:10.1107/S160053681103772X

data_2232070
_publ_section_title
;
 1,4-Bis(1,1-dimethylpropyl)-2,5-dimethoxybenzene
;
_journal_coeditor_code           TK2787
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2708
_journal_paper_doi               10.1107/S160053681103772X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H30 O2'
_chemical_formula_moiety         'C18 H30 O2'
_chemical_formula_sum            'C18 H30 O2'
_chemical_formula_weight         278.42
_chemical_name_systematic
;
1,4-Bis(1,1-dimethylpropyl)-2,5-dimethoxybenzene
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.120(5)
_cell_angle_beta                 105.950(5)
_cell_angle_gamma                108.460(5)
_cell_formula_units_Z            1
_cell_length_a                   6.456(5)
_cell_length_b                   6.551(5)
_cell_length_c                   10.800(5)
_cell_measurement_reflns_used    1654
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.8004
_cell_measurement_theta_min      3.3186
_cell_volume                     411.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0127
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2473
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1698
_reflns_number_total             1888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2787.cif
_cod_data_source_block           I
_cod_database_code               2232070
_cod_database_fobs_code          2232070