(<i>R</i>)-Spiro[(2<i>R</i>)-<i>N</i>-acetyl-2-phenyl-1,3-thiazolidine-4,3'-(3a'<i>R</i>,6a'<i>S</i>)-5',6a'-dimethyl-3a',-6a'-dihydro-3<i>H</i>-furo[2,3-<i>b</i>]furan-2-one]
Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Alte da Veiga, L.; Barbosa, D. M.; Soares, M. I. L.; Pinho e Melo, T. M. V. D.; Rocha Gonsalves, A. M. d'A.; Acta Crystallographica Section C 55 (1999) 1094–1096; doi:10.1107/S010827019900308X

data_2008732
_publ_section_title
(<i>R</i>)-Spiro[(2<i>R</i>)-<i>N</i>-acetyl-2-phenyl-1,3-thiazolidine-4,3'-(3a'<i>R</i>,6a'<i>S</i>)-5',6a'-dimethyl-3a',-6a'-dihydro-3<i>H</i>-furo[2,3-<i>b</i>]furan-2-one]
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1094
_journal_page_last               1096
_journal_paper_doi               10.1107/S010827019900308X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C18 H19 N O4 S'
_chemical_formula_sum            'C18 H19 N O4 S'
_chemical_formula_weight         345.40
_chemical_melting_point          476
_chemical_name_systematic
;
 (R)-Spiro[(2R)-N-acetyl-2-phenyl-1,3-thiazolidine-5,3'-(3a'R,6a'S)-
 5',6'-dimethyl-3a',6a'-dihydro-3H-furo[2,3-b]furan-2-one]
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.321(8)
_cell_length_b                   8.321(8)
_cell_length_c                   48.92(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      12.10
_cell_volume                     3387(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4537
_diffrn_reflns_theta_full        67.81
_diffrn_reflns_theta_max         67.81
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   '\Y scan'
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0613P)^2^+1.0005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                2536
_reflns_number_total             2848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1275.cif
_cod_data_source_block           dmb24
_cod_original_sg_symbol_Hall     'P 41n 2abw'
_cod_database_code               2008732
_cod_database_fobs_code          2008732