Hydrogen-bonding interactions in the 4-aminobenzoic acid salt of atenolol monohydrate
Lou, Benyong; Boström, Dan; Velaga, Sitaram P.; Acta Crystallographica Section C 63 (2007) o714–o716; doi:10.1107/S0108270107051049

data_2016363
_publ_section_title
;
 Hydrogen-bonding interactions in the 4-aminobenzoic acid salt of
 atenolol monohydrate
;
_journal_coeditor_code           SQ3104
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o714
_journal_page_last               o716
_journal_paper_doi               10.1107/S0108270107051049
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H23 N2 O3 +, C7 H6 N O2 -, H2 O'
_chemical_formula_moiety         'C14 H23 N2 O3 +, C7 H6 N O2 -, H2 O'
_chemical_formula_sum            'C21 H31 N3 O6'
_chemical_formula_weight         421.49
_chemical_name_systematic
;
{3-[4-(aminocarbonylmethyl)phenoxy]-2-hydroxypropyl)isopropylammonium
4-aminobenzoate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_angle_alpha                90.00
_cell_angle_beta                 122.34(3)
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_cell_length_a                   28.547(6)
_cell_length_b                   7.4223(15)
_cell_length_c                   23.822(5)
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_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     4265(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0283
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_diffrn_reflns_limit_h_min       -36
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_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4897
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_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0684P)^2^+3.8210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3104.cif
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_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2016363
_cod_database_fobs_code          2016363