1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethan-1-one
Yousuf, Sammer; Iqbal, Sarosh; Ambreen, Nida; Khan, Khalid M.; Acta Crystallographica Section E 68 (2012) o2562–; doi:10.1107/S1600536812032795

data_2235976
_publ_section_title
;
 1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethan-1-one
;
_journal_coeditor_code           RZ2794
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2562
_journal_paper_doi               10.1107/S1600536812032795
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H14 O4 S'
_chemical_formula_moiety         'C15 H14 O4 S'
_chemical_formula_sum            'C15 H14 O4 S'
_chemical_formula_weight         290.32
_chemical_name_systematic
;
1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethan-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.787(2)
_cell_angle_beta                 102.550(2)
_cell_angle_gamma                95.879(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1290(6)
_cell_length_b                   9.6101(8)
_cell_length_c                   10.6999(9)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.19
_cell_volume                     692.13(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7866
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                2135
_reflns_number_total             2577
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2794.cif
_cod_data_source_block           I
_cod_database_code               2235976
_cod_database_fobs_code          2235976