Ethyl 2-ethoxy-1,6-dihydropyrimidine-5-carboxylate
Liu, Yu-Xiu; Zhao, Qi-Qi; Song, Hai-Bin; Wang, Qing-Min; Huang, Run-Qiu; Acta Crystallographica Section E 62 (2006) o2599–o2600; doi:10.1107/S1600536806020411

data_2209642
_publ_section_title
;
 Ethyl 2-ethoxy-1,6-dihydropyrimidine-5-carboxylate
;
_journal_coeditor_code           SA2006
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2599
_journal_page_last               o2600
_journal_paper_doi               10.1107/S1600536806020411
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H14 N2 O3'
_chemical_formula_moiety         'C9 H14 N2 O3'
_chemical_formula_sum            'C9 H14 N2 O3'
_chemical_formula_weight         198.22
_chemical_melting_point          .126E-125
_chemical_name_systematic
;
ethyl 2-ethoxy-1,6-dihydropyrimidine-5-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.290(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.131(8)
_cell_length_b                   10.194(7)
_cell_length_c                   7.940(5)
_cell_measurement_reflns_used    1430
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.55
_cell_volume                     1038.5(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5607
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.1799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                1155
_reflns_number_total             2089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1038.5(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2209642
_cod_database_fobs_code          2209642