Crystal Structure of Meclofenoxate Hydrochloride
KAWAMURA, Tomoko; HIRAYAMA, Noriaki; X-ray Structure Analysis Online 25 (2009) 23–; doi:10.2116/xraystruct.25.23

data_1551781
_publ_section_title
;
 Crystal Structure of Meclofenoxate Hydrochloride
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              23
_journal_paper_doi               10.2116/xraystruct.25.23
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C12 H17 Cl2 N O3 '
_chemical_formula_sum            'C12 H17 Cl2 N O3'
_chemical_formula_weight         294.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.280(7)
_cell_angle_beta                 101.783(7)
_cell_angle_gamma                96.176(7)
_cell_formula_units_Z            4
_cell_length_a                   7.1485(8)
_cell_length_b                   13.919(2)
_cell_length_c                   15.156(2)
_cell_measurement_reflns_used    10867
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.0
_cell_volume                     1436.2(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9310
_diffrn_measured_fraction_theta_max 0.9310
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12116
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616.00
_exptl_crystal_preparation       ethanol
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3783
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3765
_reflns_number_total             4900
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            25_23_1.cif
_cod_data_source_block           '_meclofenoxatehydrochloride'
_cod_original_formula_sum        'C12 H17 Cl2 N O3 '
_cod_database_code               1551781