3,4',5,5'-Tetramethoxy-2'-methylbiphenyl-4-ol
Gleede, Barbara; Oehl, Elisabeth K.; Schollmeyer, Dieter; Waldvogel, Siegfried R.; IUCrData 4 (2019) x191212–; doi:10.1107/S2414314619012124

data_1552300
_publ_section_title
;
 3,4',5,5'-Tetramethoxy-2'-methylbiphenyl-4-ol
;
_journal_coeditor_code           HB4315
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x191212
_journal_paper_doi               10.1107/S2414314619012124
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C17 H20 O5'
_chemical_formula_moiety         'C17 H20 O5'
_chemical_formula_sum            'C17 H20 O5'
_chemical_formula_weight         304.33
_chemical_melting_point          367
_chemical_name_systematic
;
3,4',5,5'-Tetramethoxy-2'-methylbiphenyl-4-ol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                85.600(5)
_cell_angle_beta                 87.945(5)
_cell_angle_gamma                78.702(5)
_cell_formula_units_Z            4
_cell_length_a                   7.5318(5)
_cell_length_b                   11.0092(6)
_cell_length_c                   18.1896(12)
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.76
_cell_volume                     1474.34(16)
_computing_cell_refinement
;
X-RED and X-AREA (Stoe & Cie, 1996)
;
_computing_data_collection
;
X-RED and X-AREA (Stoe & Cie, 1996)
;
_computing_data_reduction
;
X-RED and X-AREA (Stoe & Cie, 1996)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13532
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.888
_diffrn_reflns_theta_min         2.758
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4168
_reflns_number_total             6992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4315sup1.cif
_cod_data_source_block           I
_cod_database_code               1552300
_cod_database_fobs_code          1552300
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              66333
_shelx_res_checksum              83364