Hydrogen-bonding features in the 1:2 adduct of 4-aminobenzoic acid and <small>L</small>-proline
S. Athimoolam; S. Natarajan; Acta Crystallographica Section C 63 (2007) o283–o286; doi:10.1107/S0108270107013832

data_2015941
_publ_section_title
;
 Hydrogen-bonding features in the 1:2 adduct of 4-aminobenzoic acid and
 <small>L</small>-proline
;
_journal_coeditor_code           FA3080
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o283
_journal_page_last               o286
_journal_paper_doi               10.1107/S0108270107013832
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H7 N O2 , 2C5 H9 N O2 , H2 O'
_chemical_formula_moiety         'C7 H7 N O2 , 2C5 H9 N O2 , H2 O'
_chemical_formula_sum            'C17 H27 N3 O7'
_chemical_formula_weight         385.42
_chemical_name_common
;
4-aminobenzoic acid bis(L-proline)
;
_chemical_name_systematic
;
4-Aminobenzoic acid--L-proline (1/2) monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 112.078(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8171(6)
_cell_length_b                   10.4167(11)
_cell_length_c                   10.1713(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.22
_cell_measurement_theta_min      10.10
_cell_volume                     963.87(17)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), Mercury (Version 1.4.1; Macrae <i>et al.</i>,
2006 ) and
PLATON (Spek, 2003)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      1.320(10)
_exptl_crystal_density_method
'flotation in a liquid mixture of xylene and carbon tetrachloride'
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.349
_refine_ls_abs_structure_details
'by known absolute configuration of a chiral reference molecule'
_refine_ls_extinction_coef       0.143(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL/PC (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0347P)^2^+0.6713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                1573
_reflns_number_total             1794
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3080.cif
_cod_data_source_block           I
_cod_original_cell_volume        963.87(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015941
_cod_database_fobs_code          2015941