2-[2-(Trimethylsilyl)ethyl]isoindoline-1,3-dione
Guzei, Ilia A.; Spencer, Lara C.; Zakai, Uzma I.; Acta Crystallographica Section E 66 (2010) o223–o224; doi:10.1107/S1600536809054105

data_2224834
_publ_section_title
;
 2-[2-(Trimethylsilyl)ethyl]isoindoline-1,3-dione
;
_journal_coeditor_code           ZS2025
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o223
_journal_page_last               o224
_journal_paper_doi               10.1107/S1600536809054105
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H17 N O2 Si'
_chemical_formula_moiety         'C13 H17 N O2 Si'
_chemical_formula_sum            'C13 H17 N O2 Si'
_chemical_formula_weight         247.37
_chemical_name_systematic
;
2-[2-(Trimethylsilyl)ethyl]isoindoline-1,3-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.176(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.562(5)
_cell_length_b                   6.411(2)
_cell_length_c                   19.445(8)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.6635
_cell_measurement_theta_min      3.3474
_cell_volume                     1435.5(10)
_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 0.990
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9164
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.8747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.0229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                1750
_reflns_number_total             2701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224834
_cod_database_fobs_code          2224834