1-(3-Methoxybenzoyl)-3,3-diethylthiourea
Dago Morales, Angel; Novoa de Armas, Héctor; Blaton, Norbert M.; Peeters, Oswald M.; De Ranter, Camiel J.; Márquez, Heidy; Pomés Hernández, Ramón; Acta Crystallographica Section C 56 (2000) 503–504; doi:10.1107/S0108270100001554

data_2010833
_publ_section_title
;
 1-(3-Methoxybenzoyl)-3,3-diethylthiourea
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              503
_journal_page_last               504
_journal_paper_doi               10.1107/S0108270100001554
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C13 H18 N2 O2 S'
_chemical_formula_weight         266.36
_chemical_name_systematic
;
1-(3-methoxybenzoyl)-3,3-diethylthiourea
;
_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                78.48(6)
_cell_angle_beta                 70.26(4)
_cell_angle_gamma                70.06(6)
_cell_formula_units_Z            2
_cell_length_a                   7.754(4)
_cell_length_b                   8.949(8)
_cell_length_c                   11.251(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     687.6(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1992a)'
_computing_data_reduction        'REDU4 (Stoe, 1992b)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
;
PLATON (Spek, 1990), PARST (Nardelli, 1983, 1995) and PARSTCIF (Nardelli,
1991)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Stoe STADI4 four-circle difractometer'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0162
_diffrn_reflns_av_sigmaI/netI    .0321
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .232
_exptl_absorpt_correction_T_max  .924
_exptl_absorpt_correction_T_min  .833
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction with EMPIR (Stoe, 1992c).
Number of psi-scans used = 12
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          .61
_exptl_crystal_size_mid          .57
_exptl_crystal_size_min          .34
_refine_diff_density_max         .481
_refine_diff_density_min         -.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          .0866
_refine_ls_R_factor_gt           .0595
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1092P)^2^+0.4967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1842
_reflns_number_gt                1803
_reflns_number_total             2423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1453.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        687.6(8)
_cod_database_code               2010833
_cod_database_fobs_code          2010833