A dibenzofuran derivative: 2-(pentyloxy)dibenzo[<i>b</i>,<i>d</i>]furan
Goyal, Navneet; Donahue, James P.; Do, Camilla; Perry, Timothy; Bongay-Williams, Kyla; Foroozesh, Maryam; IUCrData 3 (2018) x181306–; doi:10.1107/S2414314618013068

data_1549987
_publ_section_title
;
 A dibenzofuran derivative: 2-(pentyloxy)dibenzo[<i>b</i>,<i>d</i>]furan
;
_journal_coeditor_code           BX4012
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x181306
_journal_paper_doi               10.1107/S2414314618013068
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H18 O2'
_chemical_formula_moiety         'C17 H18 O2'
_chemical_formula_sum            'C17 H18 O2'
_chemical_formula_weight         254.31
_chemical_name_systematic
;
2-(Pentyloxy)dibenzo[<i>b</i>,<i>d</i>]furan
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                79.131(7)
_cell_angle_beta                 85.616(6)
_cell_angle_gamma                74.077(6)
_cell_formula_units_Z            2
_cell_length_a                   7.841(4)
_cell_length_b                   8.203(4)
_cell_length_c                   11.080(6)
_cell_measurement_reflns_used    2845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.707
_cell_measurement_theta_min      2.6225
_cell_volume                     672.8(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4601
_diffrn_reflns_theta_full        22.731
_diffrn_reflns_theta_max         22.731
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0701P)^2^+0.5606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                1345
_reflns_number_total             1806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4012sup1.cif
_cod_data_source_block           I
_cod_database_code               1549987
_cod_database_fobs_code          1549987
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              13519
_shelx_res_checksum              825