5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one–tris(hydroxymethyl)ammonium chloride (2/1)
Huq, C. A. M. A.; Fouzia, S.; NizamMohideen, M.; Acta Crystallographica Section E 69 (2013) o1766–o1767; doi:10.1107/S1600536813030559

data_2238930
_publ_section_title
;
 5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one--tris(hydroxymethyl)ammonium
 chloride (2/1)
;
_journal_coeditor_code           SU2662
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1766
_journal_page_last               o1767
_journal_paper_doi               10.1107/S1600536813030559
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C13 H14 N2 O3, C3 H10 N O3 +, Cl -'
_chemical_formula_moiety         '2(C13 H14 N2 O3), C3 H10 N O3 +, Cl -'
_chemical_formula_sum            'C29 H38 Cl N5 O9'
_chemical_formula_weight         636.09
_chemical_name_systematic
'5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one--tris(hydroxymethyl)ammonium chloride (2/1)'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7317(7)
_cell_length_b                   7.2634(12)
_cell_length_c                   28.8121(3)
_cell_measurement_reflns_used    5539
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.3
_cell_volume                     3292.2(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_diffrn_measurement_method       '\w and \f 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27037
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0467
_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^)+(0.1275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                4284
_reflns_number_total             5759
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2662.cif
_cod_data_source_block           I
_cod_database_code               2238930