10,11-Dihydrocarbamazepine–acetic acid (1/1)
Johnston, Andrea; Florence, Alastair J.; Fernandes, Philippe; Shankland, Norman; Kennedy, Alan R.; Acta Crystallographica Section E 62 (2006) o5361–o5362; doi:10.1107/S1600536806044369

data_2211557
_publ_section_title
;
 10,11-Dihydrocarbamazepine--acetic acid (1/1)
;
_journal_coeditor_code           OB2091
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5361
_journal_page_last               o5362
_journal_paper_doi               10.1107/S1600536806044369
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H14 N2 O, C2 H4 O2'
_chemical_formula_moiety         'C15 H14 N2 O, C2 H4 O2'
_chemical_formula_sum            'C17 H18 N2 O3'
_chemical_formula_weight         298.33
_chemical_name_common
;
10,11-Dihydrocarbamazepine--acetic acid (1/1)
;
_chemical_name_systematic
;
10,11-dihydro-5<i>H</i>-
dibenz[<i>b</i>,<i>f</i>]azepine-5-carboxamide--ethanoic acid (1/1)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.106(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3104(4)
_cell_length_b                   15.4246(17)
_cell_length_c                   18.732(2)
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     1528.3(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD 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  0.103
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10078
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         3.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0760
_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^)+(0.0421P)^2^+0.9028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                1605
_reflns_number_total             2652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211557
_cod_database_fobs_code          2211557