Crystal structure of propylthiouracil determined using high-resolution synchrotron X-ray powder diffraction
Ferreira, Fabio Furlan; Trindade, Antonio Carlos; Antonio, Selma Gutierrez; de Oliveira Paiva-Santos, Carlos; CrystEngComm 13 (2011) 5474–; doi:10.1039/c1ce05362k

data_7206402
_publ_section_title
;
 Crystal structure of propylthiouracil determined using high-resolution
 synchrotron X-ray powder diffraction
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5474
_journal_paper_doi               10.1039/c1ce05362k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_analytical     'C7 H10 N2 O S'
_chemical_formula_moiety         'C7 H10 N2 O S'
_chemical_formula_sum            'C7 H10 N2 O S'
_chemical_formula_weight         170.233
_chemical_melting_point          491
_chemical_name_common            Propylthiouracil
_chemical_name_systematic
;
6-propyl-2-thiouracil
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_creation_method           'TOPAS ACADEMIC 4.1 + PLATON'
_audit_update_record
;
2011-01-08 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.67338(23)
_cell_length_b                   11.152871(61)
_cell_length_c                   10.668212(55)
_cell_measurement_temperature    298(2)
_cell_volume                     3411.59(4)
_computing_cell_refinement       'Topas Academic v. 4.1'
_computing_data_collection       SPEC
_computing_data_reduction        SPECReaderCLX.exe
_computing_molecular_graphics    'Diamond V. 3.2'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    DASH
_diffrn_measurement_device_type  'Huber 4+2 diffractometer'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_polarisn_ratio 95
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.23982
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_process_details
;
TOPAS:
capillary_diameter_mm 0.68
capillary_u_cm_inv !absc 15.67 '(in 1_on_cm)
capillary_parallel_beam
;
_exptl_crystal_density_diffrn    1.3258
_exptl_crystal_F_000             1440
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_number_of_points        5893
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        37.465
_pd_proc_2theta_range_min        8
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr     '8-term Spherical harmonics'
_pd_proc_ls_profile_function     'Double-Voigt approach'
_pd_proc_ls_prof_R_factor        0.06881
_pd_proc_ls_prof_wR_expected     0.055
_pd_proc_ls_prof_wR_factor       0.08847
_pd_proc_number_of_points        5893
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.60
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.01572
_refine_ls_R_I_factor            0.0157
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     calc
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        8.559
_reflns_d_resolution_low         1.934
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             256
_cod_data_source_file            c1ce05362k.txt
_cod_data_source_block           Template
_cod_original_cell_volume        3411.593(37)
_cod_database_code               7206402
_pd_proc_ls_prof_r_expected      0.05532