N—H···O hydrogen bonding in the adduct of <i>N</i>-(2-aminoethyl)-2-hydroxybenzamide with picric acid
Yu, Qing; Tang, Yu; Feng, Yan-Hua; Tan, Min-Yu; Yu, Kai-Bei; Acta Crystallographica Section E 59 (2003) o577–o578; doi:10.1107/S160053680300655X

data_2201988
_publ_section_title
;
 N---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonding in the adduct of
 <i>N</i>-(2-aminoethyl)-2-hydroxybenzamide with picric acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o577
_journal_page_last               o578
_journal_paper_doi               10.1107/S160053680300655X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H15 N5 O9'
_chemical_formula_moiety         'C15 H15 N5 O9'
_chemical_formula_sum            'C15 H15 N5 O9'
_chemical_formula_weight         409.32
_chemical_name_systematic
;
N-(2-aminoethyl)-2-hydroxybenzamide picrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.761(3)
_cell_length_b                   8.005(2)
_cell_length_c                   17.744(6)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.19
_cell_measurement_theta_min      3.02
_cell_volume                     1791.1(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        2.78
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.227
_refine_ls_extinction_coef       0.0056(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.074P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                1801
_reflns_number_total             3154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1790.9(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201988