5-(3,4-Dimethylphenylsulfonyl)-8-methoxy-2-methyl-2,3,5,6-tetrahydro-4<i>H</i>-2,6-methano-1,3-benzoxazocin-4-one
Baumer, Vyacheslav N.; Kovalenko, Svitlana S.; Silin, Olexiy V.; Kovalenko, Segriy M.; Acta Crystallographica Section E 63 (2007) o4845–o4845; doi:10.1107/S1600536807059910

data_2216326
_publ_section_title
5-(3,4-Dimethylphenylsulfonyl)-8-methoxy-2-methyl-2,3,5,6-tetrahydro-4<i>H</i>-2,6-methano-1,3-benzoxazocin-4-one
_journal_coeditor_code           BT2625
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4845
_journal_page_last               o4845
_journal_paper_doi               10.1107/S1600536807059910
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H23 N O5 S'
_chemical_formula_moiety         'C21 H23 N O5 S'
_chemical_formula_sum            'C21 H23 N O5 S'
_chemical_formula_weight         401.46
_chemical_name_systematic
;
5-[(3,4-Dimethylphenyl)sulfonyl]-8-methoxy-2-methyl-2,3,5,6-tetrahydro-4H-
2,6-methano-1,3-benzoxazocin-4-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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.77(4)
_cell_angle_beta                 106.22(4)
_cell_angle_gamma                98.36(4)
_cell_formula_units_Z            2
_cell_length_a                   8.077(4)
_cell_length_b                   11.153(6)
_cell_length_c                   11.724(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     994.8(9)
_computing_cell_refinement       'P3 (Siemens,1989)'
_computing_data_collection       'P3 (Siemens,1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       '2\q/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3856
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0098(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [exp(2.00(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.024P)^2^]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                1634
_reflns_number_total             3673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2625.cif
_cod_data_source_block           I
_cod_database_code               2216326
_cod_database_fobs_code          2216326