3-[4-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one hexane hemisolvate
Bukhari, Mujahid Hussain; Ahmad, Matloob; Siddiqui, Hamid Latif; Gul, Salman; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o460–o461; doi:10.1107/S1600536812000712

data_2233436
_publ_section_title
;
 3-[4-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one
 hexane hemisolvate
;
_journal_coeditor_code           FJ2493
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o460
_journal_page_last               o461
_journal_paper_doi               10.1107/S1600536812000712
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H27 N3 O4 S, 0.5C6 H14'
_chemical_formula_moiety         'C29 H27 N3 O4 S, 0.5(C6 H14)'
_chemical_formula_sum            'C32 H34 N3 O4 S'
_chemical_formula_weight         556.68
_chemical_name_systematic
;
3-[4-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-
<i>c</i>][1,2]benzothiazin-2-yl)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one
hexane hemisolvate
;
_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                 99.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1772(2)
_cell_length_b                   23.2178(5)
_cell_length_c                   16.7740(4)
_cell_measurement_reflns_used    6317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.3
_cell_volume                     2756.66(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ' \w and \f scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28059
_diffrn_reflns_theta_full        68.12
_diffrn_reflns_theta_max         68.12
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+4.2798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                4190
_reflns_number_total             4979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2493.cif
_cod_data_source_block           I
_cod_original_cell_volume        2756.65(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233436
_cod_database_fobs_code          2233436