Ethyl 1''-benzyl-2''-oxo-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolizine-3',3''-indoline]-1'-carboxylate monohydrate
Kannan, Piskala Subburaman; Lanka, Srinu; Thennarasu, Sathiah; Vimala, Gopal; SubbiahPandi, Arunachalathevar; Acta Crystallographica Section E 69 (2013) o854–o855; doi:10.1107/S1600536813011537

data_2237780
_publ_section_title
;
 Ethyl
 1''-benzyl-2''-oxo-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolizine-3',3''-indoline]-1'-carboxylate
 monohydrate
;
_journal_coeditor_code           BX2437
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o854
_journal_page_last               o855
_journal_paper_doi               10.1107/S1600536813011537
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C38 H32 N4 O3, H2 O'
_chemical_formula_moiety         'C38 H32 N4 O3, H2 O'
_chemical_formula_sum            'C38 H34 N4 O4'
_chemical_formula_weight         610.69
_chemical_name_systematic
'Ethyl 1''-benzyl-2''-oxo-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolizine-3',3''-indoline]-1'-carboxylate monohydrate'
_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                97.3700(10)
_cell_angle_beta                 92.0370(10)
_cell_angle_gamma                96.8100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0527(3)
_cell_length_b                   11.5834(3)
_cell_length_c                   12.2015(3)
_cell_measurement_reflns_used    5410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.69
_cell_volume                     1536.25(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.0134(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0592P)^2^+0.5303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                4751
_reflns_number_total             5410
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2437.cif
_cod_data_source_block           I
_cod_database_code               2237780
_cod_database_fobs_code          2237780