Viox, a COX-II inhibitor
Shashi Rekha, K.; Vyas, K.; Haricharan Raju, C. M.; Chandrashekar, B.; Om Reddy, G.; Acta Crystallographica Section C 56 (2000) e68–e68; doi:10.1107/S0108270100001062

data_2010656
_publ_section_title
;
 Viox, a COX-II inhibitor
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e68
_journal_page_last               e68
_journal_paper_doi               10.1107/S0108270100001062
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C17 H14 O4 S'
_chemical_formula_sum            'C17 H14 O4 S'
_chemical_formula_weight         314.36
_chemical_name_systematic
;
4-(4-methylsulfonylphenyl)-3-phenyl-2,5-dihydro-2-furanone
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.374(2)
_cell_length_b                   11.3740
_cell_length_c                   22.939(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      21.1
_cell_volume                     2967.6(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
'MSC/AFC Diffractometer Control Software (MSC, 1993)'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .00000
_diffrn_reflns_av_sigmaI/netI    .040
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_interval_count 150
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_exptl_absorpt_correction_T_min  .390
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312.00
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
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_refine_diff_density_max         .23
_refine_diff_density_min         -.36
_refine_ls_extinction_coef       1.22E-5(9)
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_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_ref         .059
_reflns_number_gt                1656
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