X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone
Wolf, W. M.; Acta Crystallographica Section B 57 (2001) 806–814; doi:10.1107/S0108768101016238

data_2103777
_publ_section_title
;
 X-ray investigations of sulfur-containing fungicides. III.
 Intramolecular forces governing the conformation of a novel
 orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl
 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              806
_journal_page_last               814
_journal_paper_doi               10.1107/S0108768101016238
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C14 H12 O3 S'
_chemical_formula_weight         260.30
_chemical_name_systematic
;
 benzoylmethyl phenyl sulfone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'SHELXL97 (Sheldrick, 97a)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8177(7)
_cell_length_b                   9.4100(12)
_cell_length_c                   26.719(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    110.0(10)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      5
_cell_volume                     1211.3(3)
_computing_cell_refinement       'KM-4 (Kuma Diffraction, 1991)'
_computing_data_collection       'KM-4 (Kuma Diffraction, 1991)'
_computing_data_reduction        'Dataproc 9.0 (Ga\/ldecki et al., 1995)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      110.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma Diffraction KM-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0492
_diffrn_reflns_av_sigmaI/netI    .0283
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2859
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .375
_refine_diff_density_min         -.332
_refine_ls_abs_structure_details Flack,(1983)
_refine_ls_abs_structure_Flack   -.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          .0410
_refine_ls_R_factor_gt           .0319
_refine_ls_shift/su_max          .027
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.5406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0962
_reflns_number_gt                2498
_reflns_number_total             2633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os0077.cif
_cod_data_source_block           Io
_cod_original_sg_symbol_H-M      'P 2~1~ 2~1~ 2~1~'
_cod_database_code               2103777