Drug-drug Multi-component Crystal of Acedoben–Dimepranol 2:1
YOSHIDA, Tomomi; UMEDA, Daiki; PUTRA, Okky Dwichandra; UEKUSA, Hidehiro; YONEMOCHI, Etsuo; X-ray Structure Analysis Online 32 (2016) 39–; doi:10.2116/xraystruct.32.39

data_1551614
_publ_section_title
;
 Drug-drug Multi-component Crystal of Acedoben--Dimepranol 2:1
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              39
_journal_paper_doi               10.2116/xraystruct.32.39
_journal_volume                  32
_journal_year                    2016
_chemical_formula_moiety         ' C9 H8 N O3, C9 H9 N O3, C5 H14 N O'
_chemical_formula_sum            'C23 H31 N3 O7'
_chemical_formula_weight         461.51
_chemical_name_common            'acedoben-dimepranol (4:2)'
_chemical_name_systematic
'4-acetamidobenzoic acid - N,N-dimethylamino-2-propanol (4:2)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.4271(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.78174(14)
_cell_length_b                   9.71395(18)
_cell_length_c                   63.5236(12)
_cell_measurement_reflns_used    38214
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.235
_cell_measurement_theta_min      4.180
_cell_volume                     4797.53(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID II'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            38214
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         4.180
_diffrn_source                   'rotating anode X-ray'
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'abscor, T. Higashi, RIGAKU'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6778
_reflns_number_total             8706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            32_39_1.txt
_cod_data_source_block           shelx
_cod_database_code               1551614
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              64312
_shelx_hkl_checksum              22058