(1<i>S</i>,2<i>R</i>)-<i>N</i>-[(<i>E</i>)-4-Methoxycinnamoyl]-10,2-camphorsultam
Garzino, Frédéric; Méou, Alain; Brun, Pierre; Pèpe, Gérard; Acta Crystallographica Section E 58 (2002) o308–o309; doi:10.1107/S160053680200096X

data_2200903
_publ_section_title
(1<i>S</i>,2<i>R</i>)-<i>N</i>-[(<i>E</i>)-4-Methoxycinnamoyl]-10,2-camphorsultam
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o308
_journal_page_last               o309
_journal_paper_doi               10.1107/S160053680200096X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H25 N O4 S'
_chemical_formula_moiety         'C20 H25 N O4 S'
_chemical_formula_sum            'C20 H25 N O4 S'
_chemical_formula_weight         375.47
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 92.65(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   10.147(2)
_cell_length_b                   10.938(2)
_cell_length_c                   17.681(3)
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.94
_cell_volume                     1960.3(6)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0411
_diffrn_reflns_av_sigmaI/netI    .0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8349
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .19
_refine_diff_density_max         .167
_refine_diff_density_min         -.174
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0460
_refine_ls_R_factor_gt           .0403
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.4741P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0992
_refine_ls_wR_factor_ref         .1027
_reflns_number_gt                3702
_reflns_number_total             4046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2200903
_cod_database_fobs_code          2200903