π-Stacked dimers in 6-methoxy-3,3-dimethyl-3<i>H</i>-benzo[<i>f</i>]chromene, and centrosymmetric dimers containing C—H···π(arene) hydrogen bonds in racemic 3-bromo-2,2,6,6-tetramethyl-3,4-dihydro-2<i>H</i>,6<i>H</i>-1,5-dioxatriphenylene
Silva, Fernando de C. da; Wardell, James L.; Wardell, Solange M. S. V.; Ferreira, Vitor F.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o568–o571; doi:10.1107/S0108270107039194

data_2016198
_publ_section_title
;\p-Stacked dimers in
 6-methoxy-3,3-dimethyl-3<i>H</i>-benzo[<i>f</i>]chromene, and centrosymmetric
 dimers containing C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds in
 racemic
 3-bromo-2,2,6,6-tetramethyl-3,4-dihydro-2<i>H</i>,6<i>H</i>-1,5-dioxatriphenylene
;
_journal_coeditor_code           GG3118
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o568
_journal_page_last               o571
_journal_paper_doi               10.1107/S0108270107039194
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H16 O2'
_chemical_formula_moiety         'C16 H16 O2'
_chemical_formula_sum            'C16 H16 O2'
_chemical_formula_weight         240.29
_chemical_name_systematic
;
6-methoxy-3,3-dimethyl-3H-benzo[f]chromene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.3357(9)
_cell_length_b                   15.5230(2)
_cell_length_c                   25.3654(6)
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.56
_cell_volume                     2494.7(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18107
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2033
_reflns_number_total             2848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3118.cif
_cod_data_source_block           III
_cod_database_code               2016198
_cod_database_fobs_code          2016198