2-[(2,4,6-Trimethylbenzene)sulfonyl]phthalazin-1(2<i>H</i>)-one: crystal structure, Hirshfeld surface analysis and computational study
Izuogu, David Chukwuma; Asegbeloyin, Jonnie Niyi; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 76 (2020) 697–702; doi:10.1107/S2056989020005101

data_2243360
_publ_section_title
;
 2-[(2,4,6-Trimethylbenzene)sulfonyl]phthalazin-1(2<i>H</i>)-one: crystal
 structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code           LH5956
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              697
_journal_page_last               702
_journal_paper_doi               10.1107/S2056989020005101
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C17 H16 N2 O3 S'
_chemical_formula_moiety         'C17 H16 N2 O3 S'
_chemical_formula_sum            'C17 H16 N2 O3 S'
_chemical_formula_weight         328.38
_chemical_name_systematic
;
2-[(2,4,6-Trimethylbenzene)sulfonyl]phthalazin-1(2<i>H</i>)-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                92.214(2)
_cell_angle_beta                 93.4230(10)
_cell_angle_gamma                114.2740(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9782(4)
_cell_length_b                   8.1711(5)
_cell_length_c                   12.6661(7)
_cell_measurement_reflns_used    5241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.665
_cell_measurement_theta_min      2.741
_cell_volume                     749.55(7)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11665
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.863
_diffrn_reflns_theta_min         1.614
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0579P)^2^+0.3671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4625
_reflns_number_total             5913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5956sup1.cif
_cod_data_source_block           I
_cod_database_code               2243360
_cod_database_fobs_code          2243360
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              41551
_shelx_res_checksum              84943