2-[3-(Methyldiphenylsilyl)propyl]isoindoline-1,3-dione
Guzei, Ilia A.; Spencer, Lara C.; Zakai, Uzma I.; Lynch, Daniel C.; Acta Crystallographica Section E 66 (2010) o221–o222; doi:10.1107/S1600536809054117

data_2224833
_publ_section_title
;
 2-[3-(Methyldiphenylsilyl)propyl]isoindoline-1,3-dione
;
_journal_coeditor_code           ZS2024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o221
_journal_page_last               o222
_journal_paper_doi               10.1107/S1600536809054117
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H23 N O2 Si'
_chemical_formula_moiety         'C24 H23 N O2 Si'
_chemical_formula_sum            'C24 H23 N O2 Si'
_chemical_formula_weight         385.52
_chemical_name_systematic
;
2-[3-(Methyldiphenylsilyl)propyl]isoindoline-1,3-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.987(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.277(3)
_cell_length_b                   13.238(2)
_cell_length_c                   19.272(3)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.7619
_cell_measurement_theta_min      2.3713
_cell_volume                     4382.5(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0526
_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^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2693
_reflns_number_total             4470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224833
_cod_database_fobs_code          2224833