Methyl (3<i>S</i>,10b'<i>S</i>)-5-chloro-9'-fluoro-1-methyl-2-oxo-5'-phenyl-10b'<i>H</i>-spiro[indoline-3,1'-pyrazolo[3,2-<i>a</i>]isoquinoline]-2'-carboxylate
Kannan, Piskala Subburaman; Yuvaraj, PanneerSelvam; Reddy, Boreddy Siva Rami; Raja, Rajamani; SubbiahPandi, Arunachalathevar; Acta Crystallographica Section E 69 (2013) o823–o824; doi:10.1107/S1600536813011549

data_2238033
_publ_section_title
;
 Methyl
 (3<i>S</i>,10b'<i>S</i>)-5-chloro-9'-fluoro-1-methyl-2-oxo-5'-phenyl-10b'<i>H</i>-spiro[indoline-3,1'-pyrazolo[3,2-<i>a</i>]isoquinoline]-2'-carboxylate
;
_journal_coeditor_code           SU2581
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o823
_journal_page_last               o824
_journal_paper_doi               10.1107/S1600536813011549
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C27 H19 Cl F N3 O3'
_chemical_formula_moiety         'C27 H19 Cl F N3 O3'
_chemical_formula_sum            'C27 H19 Cl F N3 O3'
_chemical_formula_weight         487.90
_chemical_name_systematic
'Methyl (3<i>S</i>,10b'<i>S</i>)-5-chloro-9'-fluoro-1-methyl-2-oxo-5'-phenyl-10b'<i>H</i>-spiro[indoline-3,1'-pyrazolo[3,2-<i>a</i>]isoquinoline]-2'-carboxylate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.9770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1203(3)
_cell_length_b                   21.1088(5)
_cell_length_c                   15.6334(3)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.75
_cell_volume                     4593.86(17)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22581
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0562P)^2^+2.5788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4241
_reflns_number_total             5703
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2581.cif
_cod_data_source_block           I
_cod_original_cell_volume        4593.85(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238033
_cod_database_fobs_code          2238033