2-(3-Bromo-4-butoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)furan
Wang, Run-Ling; Shi, Ji-Xian; Zheng, Xiu-Fang; Zhou, Ye; Acta Crystallographica Section E 61 (2005) o2619–o2620; doi:10.1107/S1600536805022543

data_2206587
_publ_section_title
;
 2-(3-Bromo-4-butoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)furan
;
_journal_coeditor_code           WN6367
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2619
_journal_page_last               o2620
_journal_paper_doi               10.1107/S1600536805022543
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C25 H29 Br O5'
_chemical_formula_moiety         'C25 H29 Br O5'
_chemical_formula_sum            'C25 H29 Br O5'
_chemical_formula_weight         489.39
_chemical_melting_point          375
_chemical_name_systematic
;
2-(3-Bromo-4-butoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)furan
;
_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
_cell_angle_alpha                71.179(3)
_cell_angle_beta                 70.188(3)
_cell_angle_gamma                84.085(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9854(17)
_cell_length_b                   11.955(2)
_cell_length_c                   12.210(2)
_cell_measurement_reflns_used    1888
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.41
_cell_volume                     1168.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5993
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.419
_refine_ls_extinction_coef       0.0140(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.1271P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2555
_reflns_number_total             4100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6367.cif
_cod_data_source_block           I
_cod_database_code               2206587
_cod_database_fobs_code          2206587