4-[(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one ethanol hemisolvate
Fun, Hoong-Kun; Kia, Reza; Girish, K. S.; Kalluraya, B.; Acta Crystallographica Section E 65 (2009) o66–o67; doi:10.1107/S1600536808039081

data_2220630
_publ_section_title
;4-[(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
 ethanol hemisolvate
;
_journal_coeditor_code           SJ2553
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o66
_journal_page_last               o67
_journal_paper_doi               10.1107/S1600536808039081
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H24 N4 O2, 0.5C2 H6 O'
_chemical_formula_moiety         'C27 H24 N4 O2, 0.5(C2 H6 O)'
_chemical_formula_sum            'C28 H27 N4 O2.5'
_chemical_formula_weight         459.54
_chemical_melting_point          352
_chemical_name_systematic
;
2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate
;
_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                101.0740(10)
_cell_angle_beta                 93.7230(10)
_cell_angle_gamma                93.5790(10)
_cell_formula_units_Z            4
_cell_length_a                   8.3767(2)
_cell_length_b                   13.9498(3)
_cell_length_c                   20.4797(4)
_cell_measurement_reflns_used    8872
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.54
_cell_volume                     2336.74(9)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41677
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         13462
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0833P)^2^+0.5342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                9482
_reflns_number_total             13462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2553.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               2220630
_cod_database_fobs_code          2220630