<i>N</i>,<i>N</i>-(Heptane-2,6-diyl)-<i>N</i>'-(3,4,5-methoxybenzoyl)thiourea
Dillen, Jan; Woldu, Mengistu Ghebreysus; Koch, Klaus R.; Acta Crystallographica Section E 62 (2006) o5225–o5227; doi:10.1107/S1600536806043054

data_2211218
_publ_section_title
<i>N</i>,<i>N</i>-(Heptane-2,6-diyl)-<i>N</i>'-(3,4,5-methoxybenzoyl)thiourea
_journal_coeditor_code           TK2087
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5225
_journal_page_last               o5227
_journal_paper_doi               10.1107/S1600536806043054
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H26 N2 O4 S'
_chemical_formula_moiety         'C18 H26 N2 O4 S'
_chemical_formula_sum            'C18 H26 N2 O4 S'
_chemical_formula_weight         366.47
_chemical_name_systematic
;
N,N-(Heptane-2,6-diyl)-N'-(3,4,5-methoxybenzoyl)thiourea
;
_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
_cell_angle_alpha                96.486(2)
_cell_angle_beta                 91.758(3)
_cell_angle_gamma                118.402(2)
_cell_formula_units_Z            4
_cell_length_a                   12.427(2)
_cell_length_b                   12.666(2)
_cell_length_c                   13.894(2)
_cell_measurement_reflns_used    18232
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     1902.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \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  0.033
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18232
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.048
_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^)+(0.0491P)^2^+1.552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                5552
_reflns_number_total             6672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2087.cif
_cod_data_source_block           I
_cod_original_cell_volume        1902.5(5)
_cod_database_code               2211218
_cod_database_fobs_code          2211218