2-{[(4-Methoxyphenyl)dimethylsilyl]methyl}isoindoline-1,3-dione
Guzei, Ilia A.; Spencer, Lara C.; Zakai, Uzma I.; Acta Crystallographica Section E 66 (2010) o219–o220; doi:10.1107/S1600536809054129

data_2224832
_publ_section_title
;
 2-{[(4-Methoxyphenyl)dimethylsilyl]methyl}isoindoline-1,3-dione
;
_journal_coeditor_code           ZS2023
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o219
_journal_page_last               o220
_journal_paper_doi               10.1107/S1600536809054129
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H19 N O3 Si'
_chemical_formula_moiety         'C18 H19 N O3 Si'
_chemical_formula_sum            'C18 H19 N O3 Si'
_chemical_formula_weight         325.43
_chemical_name_systematic
;
2-{[(4-Methoxyphenyl)dimethylsilyl]methyl}isoindoline-1,3-dione
;
_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                90.00
_cell_angle_beta                 103.355(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2713(16)
_cell_length_b                   14.061(3)
_cell_length_c                   12.069(2)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.8277
_cell_measurement_theta_min      2.2596
_cell_volume                     1695.9(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>GIS</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008), <i>modiCIFer</i> (Guzei, 2007)
and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXTL</i> (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
and <i>FCF_filter</i> (Guzei, 2007)
;
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2338
_reflns_number_total             3197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224832
_cod_database_fobs_code          2224832