3-Cyano-6-(3-methoxyphenyl)-4-methylthio-2-pyranone
Kumar, A.; Kumar, N.; Parmar, V. S.; Errington, W.; Acta Crystallographica Section C 52 (1996) 127–129; doi:10.1107/S010827019500967X

data_2004355
_publ_section_title
;
 3-Cyano-6-(3-methoxyphenyl)-4-methylthio-2-pyranone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              127
_journal_page_last               129
_journal_paper_doi               10.1107/S010827019500967X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H11 N O3 S'
_chemical_formula_weight         273.30
_chemical_name_systematic
;
 6-(3-methoxyphenyl)-4-methylthio-2-oxo-2H-1-pyran-3-carbonitrile
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.321(23)
_cell_length_b                   18.671(17)
_cell_length_c                   4.693(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     2569(3)
_computing_cell_refinement       'Siemens P3R3 system'
_computing_data_collection       'Siemens P3R3 system'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device       'Siemens P3R3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2659
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.14(19)'
_refine_ls_abs_structure_Flack   0.14(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.294
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_obs          0.0513
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0691P)^2^ + 0.7503P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1666
_refine_ls_wR_factor_obs         0.1180
_reflns_number_observed          1859
_reflns_number_total             2556
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1028.cif
_cod_data_source_block           scn17ab
_cod_database_code               2004355