Two dibenzodiazepinone molecules with dissimilar dimeric associations and apparent different tautomeric forms
Keller, Max; Bhadbhade, Mohan M.; Read, Roger W.; Acta Crystallographica Section C 68 (2012) o240–o246; doi:10.1107/S0108270112019622

data_2018518
_publ_section_title
;
 Two dibenzodiazepinone molecules with dissimilar dimeric associations and
 apparent different tautomeric forms
;
_journal_coeditor_code           WQ3014
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o240
_journal_page_last               o246
_journal_paper_doi               10.1107/S0108270112019622
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H29 N5 O2 , C2 H6 O'
_chemical_formula_moiety         'C26 H29 N5 O2, C2 H6 O'
_chemical_formula_sum            'C28 H35 N5 O3'
_chemical_formula_weight         489.61
_chemical_name_systematic
;
1-(11-hydroxy-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>]diazepin-5-yl)-2-
{4-[3-(1<i>H</i>-imidazol-1-yl)propyl]piperidin-1-yl}ethanone ethanol
monosolvate
;
_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           SHELXL97
_cell_angle_alpha                93.029(5)
_cell_angle_beta                 95.427(5)
_cell_angle_gamma                93.662(5)
_cell_formula_units_Z            4
_cell_length_a                   8.7319(8)
_cell_length_b                   16.0343(16)
_cell_length_c                   19.2802(18)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.795
_cell_measurement_theta_min      2.540
_cell_volume                     2677.1(4)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.1426
_diffrn_reflns_av_sigmaI/netI    0.2163
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35426
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9341
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.2457
_refine_ls_R_factor_gt           0.0856
_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^)+(0.1212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2699
_reflns_number_gt                3471
_reflns_number_total             9341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3014.cif
_cod_data_source_block           II
_cod_database_code               2018518