4-Bromo-2-{[4-(3-mesityl-3-methylcyclobutyl)thiazol-2-yl]hydrazonomethyl}phenol, with N—H···N, C—H···π and π–π interactions
Mustafa Serkan Soylu; Nezihe Çalışkan; Alaaddin Çukurovali; Ibrahim Yılmaz; Orhan Büyükgüngör; Acta Crystallographica Section C 61 (2005) o725–o727; doi:10.1107/S0108270105034724

data_2015102
_publ_section_title
;4-Bromo-2-{[4-(3-mesityl-3-methylcyclobutyl)thiazol-2-yl]hydrazonomethyl}phenol,
 with N---H&#x00B7;&#x00B7;&#x00B7;N, C---H&#x00B7;&#x00B7;&#x00B7;\p and
 \p--\p interactions
;
_journal_coeditor_code           AV1259
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o725
_journal_page_last               o727
_journal_paper_doi               10.1107/S0108270105034724
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H26 Br N3 O S'
_chemical_formula_moiety         'C24 H26 Br N3 O S'
_chemical_formula_sum            'C24 H26 Br N3 O S'
_chemical_formula_weight         484.45
_chemical_name_systematic
;
4-Bromo-2-{[4-(3-mesityl-3-methylcyclobutyl)thiazol-2-
yl]hydrazonomethyl}phenol
;
_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                75.507(5)
_cell_angle_beta                 86.063(5)
_cell_angle_gamma                77.418(5)
_cell_formula_units_Z            4
_cell_length_a                   8.3589(5)
_cell_length_b                   11.9903(7)
_cell_length_c                   24.1438(14)
_cell_measurement_reflns_used    24578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.74
_cell_volume                     2286.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.3959
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                5444
_reflns_number_total             8041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1259.cif
_cod_data_source_block           I
_cod_database_code               2015102
_cod_database_fobs_code          2015102