3-(2-Chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium chloride
Krishnan Ravikumar; Balasubramanian Sridhar; Acta Crystallographica Section E 62 (2006) o3730–o3731; doi:10.1107/S160053680603056X

data_2210306
_publ_section_title
;3-(2-Chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium
 chloride
;
_journal_coeditor_code           KJ2018
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3730
_journal_page_last               o3731
_journal_paper_doi               10.1107/S160053680603056X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H16 Cl N2 O +, Cl -'
_chemical_formula_moiety         'C11 H16 Cl N2 O +, Cl -'
_chemical_formula_sum            'C11 H16 Cl2 N2 O'
_chemical_formula_weight         263.16
_chemical_name_systematic
;3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-
1-ium
 chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.609(5)
_cell_length_b                   10.340(8)
_cell_length_c                   18.473(14)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.26
_cell_volume                     1262.4(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8301
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.269
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0819P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                1980
_reflns_number_total             2200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2018.cif
_cod_data_source_block           I
_cod_original_cell_volume        1262.5(17)
_cod_database_code               2210306
_cod_database_fobs_code          2210306