5-(4-Bromophenoxy)-1-methyl-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde-<i>O</i>-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime
Fan, Chong-Guang; Chen, Jian-Cun; Dai, Hong; Wei, Yun-Hua; Shi, Yu-Jun; Acta Crystallographica Section E 68 (2012) o3122–; doi:10.1107/S1600536812042274

data_2236169
_publ_section_title
;
 5-(4-Bromophenoxy)-1-methyl-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde-<i>O</i>-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime
;
_journal_coeditor_code           CV5348
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3122
_journal_paper_doi               10.1107/S1600536812042274
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 Br N5 O3 S'
_chemical_formula_moiety         'C16 H16 Br N5 O3 S'
_chemical_formula_sum            'C16 H16 Br N5 O3 S'
_chemical_formula_weight         438.31
_chemical_name_systematic
;
5-(4-Bromophenoxy)-1-methyl-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde-
<i>O</i>-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime
;
_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                64.55(2)
_cell_angle_beta                 69.62(2)
_cell_angle_gamma                75.33(3)
_cell_formula_units_Z            2
_cell_length_a                   9.732(3)
_cell_length_b                   9.832(2)
_cell_length_c                   11.166(3)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.1
_cell_volume                     897.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7729
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.7589
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2363
_reflns_number_total             3175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5348.cif
_cod_data_source_block           I
_cod_original_cell_volume        897.5(4)
_cod_database_code               2236169
_cod_database_fobs_code          2236169