1-(2-Chloro-5-nitrophenyl)-3-(2,2-dimethylpropionyl)thiourea
Saeed, Aamer; Khera, Rasheed Ahmad; Simpson, Jim; Stanley, Roderick G.; Acta Crystallographica Section E 65 (2009) o1735–o1736; doi:10.1107/S1600536809024672

data_2222791
_publ_section_title
;
 1-(2-Chloro-5-nitrophenyl)-3-(2,2-dimethylpropionyl)thiourea
;
_journal_coeditor_code           LH2851
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1735
_journal_page_last               o1736
_journal_paper_doi               10.1107/S1600536809024672
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H14 Cl N3 O3 S'
_chemical_formula_moiety         'C12 H14 Cl N3 O3 S'
_chemical_formula_sum            'C12 H14 Cl N3 O3 S'
_chemical_formula_weight         315.77
_chemical_name_systematic
;
1-(2-Chloro-5-nitrophenyl)-3-(2,2-dimethylpropanoyl)thiourea
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.529(2)
_cell_length_b                   6.546(2)
_cell_length_c                   22.166(6)
_cell_measurement_reflns_used    2410
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.32
_cell_volume                     1382.6(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,
2004), PLATON (Spek, 2009)
and publCIF (Westrip, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and TITAN2000 (Hunter & Simpson,
1999)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12525
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max_lt       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^)+(0.0461P)^2^+0.3426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                1166
_reflns_number_total             1434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2851.cif
_cod_data_source_block           I
_cod_original_cell_volume        1382.7(7)
_cod_database_code               2222791
_cod_database_fobs_code          2222791