Ethyl (<i>E</i>)-3-[1'-ethyl-2-oxo-4'-(phenylsulfonyl)-2<i>H</i>-spiro[acenaphthylene-1,2'-pyrrolidine]-3'-yl]acrylate
Sankar, Ulaganathan; Uma, R.; Sundaramoorthy, S.; Velmurugan, D.; Acta Crystallographica Section E 68 (2012) o1401–; doi:10.1107/S1600536812016042

data_2234773
_publ_section_title
;
 Ethyl
 (<i>E</i>)-3-[1'-ethyl-2-oxo-4'-(phenylsulfonyl)-2<i>H</i>-spiro[acenaphthylene-1,2'-pyrrolidine]-3'-yl]acrylate
;
_journal_coeditor_code           RK2349
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1401
_journal_paper_doi               10.1107/S1600536812016042
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H27 N O5 S'
_chemical_formula_moiety         'C28 H27 N O5 S'
_chemical_formula_sum            'C28 H27 N O5 S'
_chemical_formula_weight         489.58
_chemical_name_systematic
;
Ethyl (<i>E</i>)-3-[1'-ethyl-2-oxo-4'-(phenylsulfonyl)-2<i>H</i>-
spiro[acenaphthylene-1,2'-pyrrolidine]-3'-yl]acrylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.572(3)
_cell_angle_beta                 115.911(3)
_cell_angle_gamma                114.134(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1917(8)
_cell_length_b                   11.7778(9)
_cell_length_c                   12.1511(9)
_cell_measurement_reflns_used    1225
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.95
_cell_volume                     1256.82(17)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19294
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0631P)^2^+0.2849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                4834
_reflns_number_total             6053
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2349.cif
_cod_data_source_block           I
_cod_database_code               2234773
_cod_database_fobs_code          2234773