Ethyl 7'-(6-benzyloxy-2,2-dimethyltetrahydrofuro[3,2-<i>d</i>][1,3]dioxol-5-yl)-2-oxo-5',6',7',7a'-tetrahydro-1'<i>H</i>,2<i>H</i>-spiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-6'-carboxylate
Jagadeesan, G.; Sethusankar, K.; Prasanna, R.; Raghunathan, R.; Acta Crystallographica Section E 68 (2012) o2505–o2506; doi:10.1107/S1600536812032291

data_2235949
_publ_section_title
;
 Ethyl
 7'-(6-benzyloxy-2,2-dimethyltetrahydrofuro[3,2-<i>d</i>][1,3]dioxol-5-yl)-2-oxo-5',6',7',7a'-tetrahydro-1'<i>H</i>,2<i>H</i>-spiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-6'-carboxylate
;
_journal_coeditor_code           PV2565
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2505
_journal_page_last               o2506
_journal_paper_doi               10.1107/S1600536812032291
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H35 N O7 S'
_chemical_formula_moiety         'C34 H35 N O7 S'
_chemical_formula_sum            'C34 H35 N O7 S'
_chemical_formula_weight         601.69
_chemical_name_systematic
;
Ethyl 7'-(6-benzyloxy-2,2-dimethyltetrahydrofuro[3,2-<i>d</i>][1,3]dioxol-
5-yl)-2-oxo-5',6',7',7a'-tetrahydro-1'<i>H</i>,2<i>H</i>-spiro[acenaphthylene-
1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-6'-carboxylate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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(5)
_cell_angle_beta                 93.282(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   8.588(5)
_cell_length_b                   20.446(5)
_cell_length_c                   8.851(5)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.30
_cell_volume                     1551.6(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.160
_refine_ls_abs_structure_details 'Flack (1983), 2630 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.1903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                4678
_reflns_number_total             5470
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2565.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235949
_cod_database_fobs_code          2235949