4-[(<i>tert</i>-Butyldimethylsilyl)oxy]-6-methoxy-7-methyl-5-(oxiran-2-ylmethyl)-2-benzofuran-3(1<i>H</i>)-one
Malachowska-Ugarte, Magdalena; Cholewinski, Grzegorz; Chojnacki, Jaroslaw; Dzierzbicka, Krystyna; Acta Crystallographica Section E 67 (2011) o3393–; doi:10.1107/S1600536811049026

data_2232676
_publ_section_title
;
 4-[(<i>tert</i>-Butyldimethylsilyl)oxy]-6-methoxy-7-methyl-5-(oxiran-2-ylmethyl)-2-benzofuran-3(1<i>H</i>)-one
;
_journal_coeditor_code           FY2029
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3393
_journal_paper_doi               10.1107/S1600536811049026
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H28 O5 Si1'
_chemical_formula_moiety         'C19 H28 O5 Si1'
_chemical_formula_sum            'C19 H28 O5 Si'
_chemical_formula_weight         364.5
_chemical_melting_point          369(2)
_chemical_name_systematic
;
4-[(<i>tert</i>-Butyldimethylsilyl)oxy]-6-methoxy-7-methyl-
5-(oxiran-2-ylmethyl)-2-benzofuran-3(1<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.990(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5682(3)
_cell_length_b                   12.2488(4)
_cell_length_c                   20.6905(8)
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7928
_cell_measurement_theta_min      2.5755
_cell_volume                     1913.39(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
publCIF (Westrip, 2010), PLATON (Spek, 2009), WinGX (Farrugia,
1999) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6727
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(Clark & Reid, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.5501
_exptl_crystal_size_mid          0.4389
_exptl_crystal_size_min          0.3542
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2858
_reflns_number_total             3430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232676
_cod_database_fobs_code          2232676