2-[4-<i>tert</i>-Butyl-5-(2-chlorobenzyl)-1,3-thiazol-2-yl]isoindoline-1,3-dione
Yao, Zhi-Gang; Peng, Jun-Mei; Huo, Su-Fang; Hu, Ai-Xi; Acta Crystallographica Section E 66 (2010) o2940–; doi:10.1107/S1600536810042601

data_2227847
_publ_section_title
;
 2-[4-<i>tert</i>-Butyl-5-(2-chlorobenzyl)-1,3-thiazol-2-yl]isoindoline-1,3-dione
;
_journal_coeditor_code           NG5049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2940
_journal_paper_doi               10.1107/S1600536810042601
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H19 Cl N2 O2 S'
_chemical_formula_moiety         'C22 H19 Cl N2 O2 S'
_chemical_formula_sum            'C22 H19 Cl N2 O2 S'
_chemical_formula_weight         410.90
_chemical_melting_point          425
_chemical_name_systematic
;
2-[4-<i>tert</i>-Butyl-5-(2-chlorobenzyl)-1,3-thiazol-2-yl]isoindoline-1,3-dione
;
_space_group_IT_number           2
_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                100.4040(10)
_cell_angle_beta                 95.8970(10)
_cell_angle_gamma                96.4900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8357(4)
_cell_length_b                   8.1587(4)
_cell_length_c                   16.1487(8)
_cell_measurement_reflns_used    5125
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.56
_cell_volume                     1000.85(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7798
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0649P)^2^+0.4002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3268
_reflns_number_total             3857
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5049.cif
_cod_data_source_block           I
_cod_database_code               2227847
_cod_database_fobs_code          2227847