2-Bromo-3-ethoxy-3-[4-(methylsulfanyl)phenyl]-1-[3-(<i>p</i>-tolyl)-4-sydnonyl]propan-1-one
S. J. Prathap; Satheesha Rai Nooji; Balakrishna Kalluraya; T. N. Guru Row; Acta Crystallographica Section E 63 (2007) o3976–o3976; doi:10.1107/S1600536807041931

data_2215359
_publ_section_title
2-Bromo-3-ethoxy-3-[4-(methylsulfanyl)phenyl]-1-[3-(<i>p</i>-tolyl)-4-sydnonyl]propan-1-one
_journal_coeditor_code           BI2231
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3976
_journal_page_last               o3976
_journal_paper_doi               10.1107/S1600536807041931
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H21 Br N2 O4 S'
_chemical_formula_moiety         'C21 H21 Br N2 O4 S'
_chemical_formula_sum            'C21 H21 Br N2 O4 S'
_chemical_formula_weight         477.37
_chemical_melting_point          .398E-305
_chemical_name_systematic
;
2-Bromo-3-ethoxy-3-[4-(methylsulfanyl)phenyl]-1-[3-(<i>p</i>-tolyl)-4-\
sydnonyl]propan-1-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 127.5640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.420(3)
_cell_length_b                   12.3883(13)
_cell_length_c                   18.3113(19)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.1
_cell_volume                     4391.1(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1999) and CAMERON (Pearce & Watkin, 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21297
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2844
_reflns_number_total             4028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2231.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215359
_cod_database_fobs_code          2215359