10,11-Dihydrocarbamazepine–dimethyl sulfoxide (1/1)
Johnston, Andrea; Florence, Alastair J.; Shankland, Kenneth; Leech, Charlotte K.; Shankland, Norman; Fernandes, Philippe; Acta Crystallographica Section E 63 (2007) o3918–o3919; doi:10.1107/S1600536807041104

data_2215212
_publ_section_title
;
 10,11-Dihydrocarbamazepine--dimethyl sulfoxide (1/1)
;
_journal_coeditor_code           LH2481
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3918
_journal_page_last               o3919
_journal_paper_doi               10.1107/S1600536807041104
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 N2 O1, C2 H6 O S'
_chemical_formula_moiety         'C15 H14 N2 O1, C2 H6 O S'
_chemical_formula_sum            'C17 H20 N2 O2 S'
_chemical_formula_weight         316.41
_chemical_name_common
'10,11-Dihydrocarbamazepine--dimethyl sulfoxide (1/1)'
_chemical_name_systematic
;
10,11-dihydro-<i>5H</i>-dibenz[<i>b,f</i>]azepine-5-carboxamide--dimethyl
sulfoxide (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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.932(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2696(3)
_cell_length_b                   6.8543(2)
_cell_length_c                   23.3599(6)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.5896
_cell_measurement_theta_min      2.6333
_cell_volume                     1624.38(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2000)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2000)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2000)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 15.9745
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mu) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16299
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'[CrysAlis RED (Oxford Diffraction, 2000), based on Clark & Reid (1995)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3326
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0295P)^2^+2.9523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2627
_reflns_number_total             3326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2481.cif
_cod_data_source_block           I
_cod_original_cell_volume        1624.39(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215212