(1<i>S</i>,3'<i>S</i>,3a'<i>R</i>,6'<i>S</i>)-6'-(2-Chlorophenyl)-3'-[(2<i>R</i>,3<i>S</i>)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-2-oxo-3',3'a,4',6'-tetrahydro-2<i>H</i>,2'<i>H</i>-spiro[acenaphthylene-1,1'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-2',2'-dicarbonitrile
Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Rajesh, Raju; Raghunathan, Raghavachary; Velmurugan, Devadasan; Acta Crystallographica Section E 69 (2013) o750–o751; doi:10.1107/S1600536813009276

data_2238030
_publ_section_title
;
 (1<i>S</i>,3'<i>S</i>,3a'<i>R</i>,6'<i>S</i>)-6'-(2-Chlorophenyl)-3'-[(2<i>R</i>,3<i>S</i>)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-2-oxo-3',3'a,4',6'-tetrahydro-2<i>H</i>,2'<i>H</i>-spiro[acenaphthylene-1,1'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-2',2'-dicarbonitrile
;
_journal_coeditor_code           SU2576
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o750
_journal_page_last               o751
_journal_paper_doi               10.1107/S1600536813009276
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C41 H29 Cl N4 O3 S'
_chemical_formula_moiety         'C41 H29 Cl N4 O3 S'
_chemical_formula_sum            'C41 H29 Cl N4 O3 S'
_chemical_formula_weight         693.19
_chemical_name_systematic
(1<i>S</i>,3'<i>S</i>,3a'<i>R</i>,6'<i>S</i>)-6'-(2-Chlorophenyl)-3'-[(2<i>R</i>,3<i>S</i>)-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-2-oxo-3',3'a,4',6'-tetrahydro-2<i>H</i>,2'<i>H</i>-spiro[acenaphthylene-1,1'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-2',2'-dicarbonitrile
_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                90.00
_cell_angle_beta                 110.107(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7611(5)
_cell_length_b                   14.3742(7)
_cell_length_c                   11.6657(6)
_cell_measurement_reflns_used    7910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.86
_cell_volume                     1694.50(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15747
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details 'Flack (1983), 3527 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0567P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5429
_reflns_number_total             7910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2576.cif
_cod_data_source_block           I
_cod_original_cell_volume        1694.50(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238030
_cod_database_fobs_code          2238030