8-Chloro-5-(4-phenethylpiperazin-1-yl)pyrido[2,3-<i>b</i>][1,5]benzoxazepine
Capuano, Ben; Crosby, Ian T.; Forsyth, Craig M.; Lloyd, Edward J.; Vom, Amelia; Yuriev, Elizabeth; Acta Crystallographica Section E 64 (2008) o1865–o1866; doi:10.1107/S1600536808027062

data_2219572
_publ_section_title
;
 8-Chloro-5-(4-phenethylpiperazin-1-yl)pyrido[2,3-<i>b</i>][1,5]benzoxazepine
;
_journal_coeditor_code           FJ2144
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1865
_journal_page_last               o1866
_journal_paper_doi               10.1107/S1600536808027062
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C24 H23 Cl N4 O'
_chemical_formula_moiety         'C24 H23 Cl N4 O'
_chemical_formula_sum            'C24 H23 Cl N4 O'
_chemical_formula_weight         418.91
_chemical_name_systematic
;
8-Chloro-5-(4-phenethylpiperazin-1-yl)pyrido[2,3-<i>b</i>][1,5]benzoxazepine
;
_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                107.774(2)
_cell_angle_beta                 95.4870(10)
_cell_angle_gamma                108.7830(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9253(2)
_cell_length_b                   15.0549(3)
_cell_length_c                   15.9996(3)
_cell_measurement_reflns_used    25726
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.53
_cell_volume                     2104.93(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg frames in \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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25726
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                6353
_reflns_number_total             9532
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2144.cif
_cod_data_source_block           I
_cod_database_code               2219572
_cod_database_fobs_code          2219572