7-(<i>tert</i>-Butyldiphenylsilyloxy)-2,2-dimethyl-1-benzofuran-3(2<i>H</i>)-one
Salas, Cristian O.; Tapia, Ricardo A.; Macías, Alejandro; Acta Crystallographica Section E 67 (2011) o375–; doi:10.1107/S1600536810054462

data_2229214
_publ_section_title
;
 7-(<i>tert</i>-Butyldiphenylsilyloxy)-2,2-dimethyl-1-benzofuran-3(2<i>H</i>)-one
;
_journal_coeditor_code           SI2320
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o375
_journal_paper_doi               10.1107/S1600536810054462
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H28 O3 Si'
_chemical_formula_moiety         'C26 H28 O3 Si'
_chemical_formula_sum            'C26 H28 O3 Si'
_chemical_formula_weight         416.57
_chemical_name_systematic
;
7-(<i>tert</i>-Butyldiphenylsilyloxy)-2,2-dimethyl-1-benzofuran-3(2<i>H</i>)-one
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL-97
_cell_angle_alpha                98.803(2)
_cell_angle_beta                 112.151(2)
_cell_angle_gamma                101.791(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8210(18)
_cell_length_b                   11.081(2)
_cell_length_c                   12.025(2)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.3
_cell_volume                     1147.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14369
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0422P)^2^+0.8404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                3325
_reflns_number_total             4197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2320.cif
_cod_data_source_block           I
_cod_original_cell_volume        1147.7(4)
_cod_database_code               2229214
_cod_database_fobs_code          2229214