2-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
Saravanan, K.; Archana, K.; Lakshmithendral, K.; Kabilan, S.; Selvanayagam, S.; IUCrData 1 (2016) x161053–; doi:10.1107/S2414314616010531

data_1543624
_publ_section_title
;
 2-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
;
_journal_coeditor_code           BT4017
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161053
_journal_paper_doi               10.1107/S2414314616010531
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H12 N2 O3 S'
_chemical_formula_moiety         'C18 H12 N2 O3 S'
_chemical_formula_sum            'C18 H12 N2 O3 S'
_chemical_formula_weight         336.36
_chemical_name_systematic
2-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.368(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.004(9)
_cell_length_b                   14.054(17)
_cell_length_c                   15.275(19)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.2
_cell_volume                     1504(3)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         3.036
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+0.3164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                2012
_reflns_number_total             3280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4017sup1.cif
_cod_data_source_block           I
_cod_database_code               1543624
_cod_database_fobs_code          1543624
_shelx_hkl_checksum              48629
_shelx_res_checksum              42759