4-[2-(1,3-Dioxoisoindolin-2-yl)-1,3-thiazol-4-yl]benzonitrile
Saravanan, K.; Divakar, S.; Elancheran, R.; Kabilan, S.; Selvanayagam, S.; IUCrData 1 (2016) x161117–; doi:10.1107/S2414314616011172

data_1543673
_publ_section_title
;
 4-[2-(1,3-Dioxoisoindolin-2-yl)-1,3-thiazol-4-yl]benzonitrile
;
_journal_coeditor_code           ZP4007
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161117
_journal_paper_doi               10.1107/S2414314616011172
_journal_volume                  1
_journal_year                    2016
_chemical_formula_moiety         'C18 H9 N3 O2 S'
_chemical_formula_sum            'C18 H9 N3 O2 S'
_chemical_formula_weight         331.34
_chemical_name_systematic
;
4-[2-(1,3-Dioxoisoindolin-2-yl)-1,3-thiazol-4-yl]benzonitrile
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                69.51(2)
_cell_angle_beta                 79.50(2)
_cell_angle_gamma                82.93(3)
_cell_formula_units_Z            4
_cell_length_a                   7.915(7)
_cell_length_b                   12.1641(10)
_cell_length_c                   17.255(14)
_cell_measurement_reflns_used    5982
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.3
_cell_volume                     1527.0(18)
_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 0.988
_diffrn_measured_fraction_theta_max 0.974
_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  0.0784
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9065
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         3.080
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0829P)^2^+0.1516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                4330
_reflns_number_total             6901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp4007sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1527.0(19)
_cod_database_code               1543673
_cod_database_fobs_code          1543673
_shelx_hkl_checksum              81720
_shelx_res_checksum              22300