6-Ethyl-5-fluoro-2-methoxypyrimidin-4(3<i>H</i>)-one
Ye, Yu-Yuan; Yang, Kai; Acta Crystallographica Section E 65 (2009) o2582–; doi:10.1107/S1600536809035430

data_2223444
_publ_section_title
;
 6-Ethyl-5-fluoro-2-methoxypyrimidin-4(3<i>H</i>)-one
;
_journal_coeditor_code           IS2454
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2582
_journal_paper_doi               10.1107/S1600536809035430
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H9 F N2 O2'
_chemical_formula_moiety         'C7 H9 F N2 O2'
_chemical_formula_sum            'C7 H9 F N2 O2'
_chemical_formula_weight         172.16
_chemical_name_systematic
;
6-Ethyl-5-fluoro-2-methoxypyrimidin-4(3<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.043(2)
_cell_angle_beta                 79.737(3)
_cell_angle_gamma                79.616(2)
_cell_formula_units_Z            2
_cell_length_a                   4.5711(4)
_cell_length_b                   8.4985(8)
_cell_length_c                   10.8546(11)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     408.13(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4010
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             180.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1842
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0P)^2^+0.345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                945
_reflns_number_total             1842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2454.cif
_cod_data_source_block           I
_cod_database_code               2223444
_cod_database_fobs_code          2223444