1,3,3-Trimethyl-6'-(4-phenylpiperazin-1-yl)-2,3-dihydrospiro[1<i>H</i>-indole-2,3'-3<i>H</i>-naphth[2,1-<i>b</i>][1,4]oxazine]
Hui Guo; Yong-Bin Gao; Yan-Xia Li; Jie Han; Ji-Ben Meng; Acta Crystallographica Section E 61 (2005) o988–o989; doi:10.1107/S1600536805007063

data_2205446
_publ_section_title
1,3,3-Trimethyl-6'-(4-phenylpiperazin-1-yl)-2,3-dihydrospiro[1<i>H</i>-indole-2,3'-3<i>H</i>-naphth[2,1-<i>b</i>][1,4]oxazine]
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o988
_journal_page_last               o989
_journal_paper_doi               10.1107/S1600536805007063
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H32 N4 O'
_chemical_formula_moiety         'C32 H32 N4 O'
_chemical_formula_sum            'C32 H32 N4 O'
_chemical_formula_weight         488.62
_chemical_name_systematic
;
6'-(4-Phenylpiperazin-1-yl)-1,3,3-trimethyl-2,3-dihydrospiro[1H-
indole-2,3'-3H-naphth[2,1-b][1,4]oxazine]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.051(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.359(3)
_cell_length_b                   13.215(3)
_cell_length_c                   12.969(3)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.69
_cell_volume                     2599.5(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13748
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0608P)^2^+0.1682P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3018
_reflns_number_total             4581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6539.cif
_cod_data_source_block           I
_cod_original_cell_volume        2599.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205446
_cod_database_fobs_code          2205446