Crystal structure of 4,6-dichloro-5-methylpyrimidine
Medjani, Meriem; Hamdouni, Noudjoud; Brihi, Ouarda; Boudjada, Ali; Meinnel, Jean; Acta Crystallographica Section E 71 (2015) o1073–o1074; doi:10.1107/S2056989015024020

data_2241482
_publ_section_title
;
 Crystal structure of 4,6-dichloro-5-methylpyrimidine
;
_journal_coeditor_code           SU5261
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1073
_journal_page_last               o1074
_journal_paper_doi               10.1107/S2056989015024020
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H4 Cl2 N2'
_chemical_formula_moiety         'C5 H4 Cl2 N2'
_chemical_formula_sum            'C5 H4 Cl2 N2'
_chemical_formula_weight         163.00
_chemical_name_systematic
;
4,6-Dichloro-5-methylpyrimidine
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 93.233(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.463(5)
_cell_length_b                   7.827(5)
_cell_length_c                   11.790(5)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      4.24
_cell_volume                     687.6(7)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL-2014/6 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'CCD rotation images, thin slices \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2347
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_min         3.125
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crysalis PRO; Oxford Diffraction, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                791
_reflns_number_total             1228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5261sup1.cif
_cod_data_source_block           I
_cod_database_code               2241482
_cod_database_fobs_code          2241482
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              46828
_shelx_res_checksum              28893
_shelxl_version_number           2014/6