2-({4-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-3<i>H</i>-thiazol-2-ylidene}hydrazonomethyl)benzene-1,4-diol ethanol solvate
Çiğdem Yüksektepe; Mustafa Serkan Soylu; Hanife Saraçoğlu; Ibrahim Yılmaz; Alaaddin Çukurovali; Nezihe Çalıs̨kan; Acta Crystallographica Section E 61 (2005) o1158–o1160; doi:10.1107/S1600536805008603

data_2205451
_publ_section_title
;2-({4-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-3<i>H</i>-thiazol-2-ylidene}hydrazonomethyl)benzene-1,4-diol
 ethanol solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1158
_journal_page_last               o1160
_journal_paper_doi               10.1107/S1600536805008603
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H27 N3 O2 S, C2 H6 O'
_chemical_formula_moiety         'C24 H27 N3 O2 S, C2 H6 O'
_chemical_formula_sum            'C26 H33 N3 O3 S'
_chemical_formula_weight         467.61
_chemical_name_systematic
;
2-({4-[3-Methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-3H-thiazol-2-
ylidene}hydrazonomethyl)benzene-1,4-diol ethanol solvate
;
_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                65.678(9)
_cell_angle_beta                 84.257(10)
_cell_angle_gamma                89.335(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5304(9)
_cell_length_b                   12.5739(16)
_cell_length_c                   14.5935(18)
_cell_measurement_reflns_used    8264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      1.54
_cell_volume                     1252.2(3)
_computing_cell_refinement       X-AREA
_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    'SHELXS97 (Sheldrick, 1997)'
_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       \f
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16210
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0353
_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^)+(0.034P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                2329
_reflns_number_total             4402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6546.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205451