4,6-Dimethoxypyrimidin-2-amine–2-(1<i>H</i>-indol-3-yl)acetic acid (1/1)
Ebenezer, Samuel; Muthiah, Packianathan Thomas; Acta Crystallographica Section E 66 (2010) o2634–o2635; doi:10.1107/S1600536810037724

data_2227281
_publ_section_title
;
 4,6-Dimethoxypyrimidin-2-amine--2-(1<i>H</i>-indol-3-yl)acetic acid
 (1/1)
;
_journal_coeditor_code           BV2155
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2634
_journal_page_last               o2635
_journal_paper_doi               10.1107/S1600536810037724
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H9 N O2, C6 H9 N3 O2'
_chemical_formula_moiety         'C10 H9 N O2, C6 H9 N3 O2'
_chemical_formula_sum            'C16 H18 N4 O4'
_chemical_formula_weight         330.34
_chemical_name_systematic
;
4,6-Dimethoxypyrimidin-2-amine--2-(1<i>H</i>-indol-3-yl)acetic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                62.9810(10)
_cell_angle_beta                 85.8630(10)
_cell_angle_gamma                85.5840(10)
_cell_formula_units_Z            2
_cell_length_a                   7.45550(10)
_cell_length_b                   10.7197(2)
_cell_length_c                   11.2537(2)
_cell_measurement_reflns_used    5363
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.0
_cell_volume                     798.16(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19719
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        31.83
_diffrn_reflns_theta_max         31.83
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0654P)^2^+0.0927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                3979
_reflns_number_total             5363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2155.cif
_cod_data_source_block           I
_cod_database_code               2227281
_cod_database_fobs_code          2227281