Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities
V. Tsirelson; A. Stash; V. Potemkin; A. Rykounov; A. Shutalev; E. Zhurova; V. Zhurov; A. A. Pinkerton; G. Gurskaya; V. Zavodnik; Acta Crystallographica Section B 62 (2006) 676–688; doi:10.1107/S0108768106016326

data_2100523
_publ_contact_author
;
Vladimir G. Tsirelson
;
_publ_contact_author_email       tsirel@muctr.edu.ru
_publ_section_title
;
 Molecular and crystal properties of ethyl
 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from
 experimental and theoretical electron densities
;
_journal_coeditor_code           AV5058
_journal_date_accepted           2006-05-03
_journal_date_recd_electronic    2006-03-07
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              676
_journal_page_last               688
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106016326
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C9 H14 N2 O2 S'
_chemical_formula_weight         214.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Koritsanszky et al, (2003)'
_cell_angle_alpha                87.0550(10)
_cell_angle_beta                 70.5690(10)
_cell_angle_gamma                72.8980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2934(2)
_cell_length_b                   7.8145(2)
_cell_length_c                   10.2181(3)
_cell_measurement_reflns_used    71444
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      55.82
_cell_measurement_theta_min      2.12
_cell_volume                     524.22(3)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       CrystalClear,(2005)
_computing_data_reduction        'Zhurov et al,(2005)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'Sheldrick (1997)'
_diffrn_measured_fraction_theta_full 55.82
_diffrn_measurement_device
;
Bruker diffractometer with a SMART 6000 CCD detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71444
_diffrn_reflns_theta_full        55.82
_diffrn_reflns_theta_max         55.82
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       'rhombic '
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9412
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.0202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[s^2^(Fsqd)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0221
_reflns_number_gt                9412
_reflns_number_total             12501
_reflns_threshold_expression     I>3\s
_cod_data_source_file            av5058.cif
_cod_data_source_block           GUR2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2100523