Ethyl 4-(3-butyrylthioureido)benzoate
Saeed, Sohail; Bhatti, Moazzam Hussain; Tahir, Muhammad Kalim; Jones, Peter G.; Acta Crystallographica Section E 64 (2008) o1369–; doi:10.1107/S1600536808017868

data_2218739
_publ_section_title
;
 Ethyl 4-(3-butyrylthioureido)benzoate
;
_journal_coeditor_code           IM2072
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1369
_journal_paper_doi               10.1107/S1600536808017868
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H18 N2 O3 S'
_chemical_formula_moiety         'C14 H18 N2 O3 S'
_chemical_formula_sum            'C14 H18 N2 O3 S'
_chemical_formula_weight         294.36
_chemical_melting_point          412
_chemical_name_systematic
;
Ethyl 4-(3-butyrylthioureido)benzoate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.472(6)
_cell_angle_beta                 101.156(4)
_cell_angle_gamma                102.277(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9817(4)
_cell_length_b                   9.8843(6)
_cell_length_c                   11.0759(6)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7335
_cell_measurement_theta_min      2.7489
_cell_volume                     737.15(9)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1057
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15025
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.059P)^2^]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3045
_reflns_number_total             4104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        737.15(7)
_cod_database_code               2218739
_cod_database_fobs_code          2218739