2-Methyl-3-(3-methylisoxazol-5-yl)-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium chloride
Lahmidi, Sanae; El Ouasif, Latifa; Jilalat, Alae Eddine; Al-Garadi, Wedad; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161978–; doi:10.1107/S2414314616019787

data_1544817
_publ_section_title
;
 2-Methyl-3-(3-methylisoxazol-5-yl)-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium
 chloride
;
_journal_coeditor_code           HB4105
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161978
_journal_paper_doi               10.1107/S2414314616019787
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H12 N3 O2 +, Cl -'
_chemical_formula_moiety         'C13 H12 N3 O2 +, Cl -'
_chemical_formula_sum            'C13 H12 Cl N3 O2'
_chemical_formula_weight         277.70
_chemical_name_systematic
'2-Methyl-3-(3-methylisoxazol-5-yl)-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.294(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2796(12)
_cell_length_b                   9.6912(18)
_cell_length_c                   21.152(4)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.31
_cell_volume                     1281.8(4)
_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>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008b)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>CELL_NOW</i> (Sheldrick, 2008<i>a</i>) and <i>SHELXT</i> (Sheldrick,
2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28190
_diffrn_reflns_theta_full        28.700
_diffrn_reflns_theta_max         28.797
_diffrn_reflns_theta_min         1.934
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.5444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                4582
_reflns_number_total             6596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4105sup1.cif
_cod_data_source_block           I
_cod_database_code               1544817
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              24268
_shelx_res_checksum              56980
_cod_database_fobs_code 1544817