Crystal structure of 5-amino-5'-chloro-6-(4-chlorobenzoyl)-8-nitro-2,3-dihydro-1<i>H</i>-spiro[imidazo[1,2-<i>a</i>]pyridine-7,3'-indolin]-2'-one including an unknown solvent molecule
Nagalakshmi, R. A.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha; Acta Crystallographica Section E 70 (2014) o971–o972; doi:10.1107/S1600536814017486

data_2239870
_publ_section_title
;
 Crystal structure of
 5-amino-5'-chloro-6-(4-chlorobenzoyl)-8-nitro-2,3-dihydro-1<i>H</i>-spiro[imidazo[1,2-<i>a</i>]pyridine-7,3'-indolin]-2'-one
 including an unknown solvent molecule
;
_journal_coeditor_code           SU2757
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o971
_journal_page_last               o972
_journal_paper_doi               10.1107/S1600536814017486
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H15 Cl2 N5 O4'
_chemical_formula_moiety         'C21 H15 Cl2 N5 O4'
_chemical_formula_sum            'C21 H15 Cl2 N5 O4'
_chemical_formula_weight         472.28
_chemical_name_systematic
5-Amino-5'-chloro-6-(4-chlorobenzoyl)-8-nitro-2,3-dihydro-1<i>H</i>-spiro[imidazo[1,2-<i>a</i>]pyridine-7,3'-indolin]-2'-one
_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           SHELXL-97
_cell_angle_alpha                105.713(2)
_cell_angle_beta                 103.367(2)
_cell_angle_gamma                91.051(2)
_cell_formula_units_Z            4
_cell_length_a                   12.9805(7)
_cell_length_b                   13.2085(8)
_cell_length_c                   16.7175(10)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     2674.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87748
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         1.61
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11499
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0894P)^2^+0.2555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                7063
_reflns_number_total             11499
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2757sup1.cif
_cod_data_source_block           I
_cod_database_code               2239870
_cod_database_fobs_code          2239870