2-(4-Hydroxyphenyl)-4,6-dimethyl-2,3-dihydropyrimidin-1-ium acetate
Rasheeda, Kedila; Samshuddin, Seranthimata; Swathi, Phadke N.; Alva, Vijaya D. P.; Mague, Joel T.; Ramli, Youssef; IUCrData 3 (2018) x181046–; doi:10.1107/S2414314618010465

data_1549720
_publ_section_title
;
 2-(4-Hydroxyphenyl)-4,6-dimethyl-2,3-dihydropyrimidin-1-ium acetate
;
_journal_coeditor_code           VM4037
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x181046
_journal_paper_doi               10.1107/S2414314618010465
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C12 H15 N2 O +, C2 H3 O2 -'
_chemical_formula_moiety         'C12 H15 N2 O +, C2 H3 O2 -'
_chemical_formula_sum            'C14 H18 N2 O3'
_chemical_formula_weight         262.30
_chemical_name_systematic
;
2-(4-Hydroxyphenyl)-4,6-dimethyl-2,3-dihydropyrimidin-1-ium acetate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2836(4)
_cell_length_b                   14.5343(5)
_cell_length_c                   7.8596(3)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.516
_cell_measurement_theta_min      3.040
_cell_volume                     1403.20(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9762
_diffrn_reflns_theta_full        72.400
_diffrn_reflns_theta_max         72.435
_diffrn_reflns_theta_min         4.713
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1136 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.1696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                2611
_reflns_number_total             2702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4037sup1.cif
_cod_data_source_block           I
_cod_database_code               1549720
_cod_database_fobs_code          1549720
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              30988