(4-Methylphenyl)[1-(4-methylphenyl)-3-(5-nitro-2-furyl)-1<i>H</i>-pyrazol-4-yl]methanone
Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Rai, N. Satheesh; Kalluraya, B.; Acta Crystallographica Section E 65 (2009) o3099–o3100; doi:10.1107/S1600536809047758

data_2224462
_publ_section_title
(4-Methylphenyl)[1-(4-methylphenyl)-3-(5-nitro-2-furyl)-1<i>H</i>-pyrazol-4-yl]methanone
_journal_coeditor_code           TK2571
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3099
_journal_page_last               o3100
_journal_paper_doi               10.1107/S1600536809047758
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H17 N3 O4'
_chemical_formula_moiety         'C22 H17 N3 O4'
_chemical_formula_sum            'C22 H17 N3 O4'
_chemical_formula_weight         387.39
_chemical_name_systematic
;
(4-Methylphenyl)[1-(4-methylphenyl)-3-(5-nitro-2-furyl)-1<i>H</i>-pyrazol-
4-yl]methanone
;
_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                88.0510(10)
_cell_angle_beta                 85.9300(10)
_cell_angle_gamma                70.4950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6398(2)
_cell_length_b                   9.9160(2)
_cell_length_c                   10.1815(2)
_cell_measurement_reflns_used    9115
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.2
_cell_volume                     915.01(3)
_computing_cell_refinement       'SAINT (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, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21316
_diffrn_reflns_theta_full        29.9
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         2.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.060
_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^)+(0.0554P)^2^+0.6909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                4131
_reflns_number_total             5261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2571.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               2224462
_cod_database_fobs_code          2224462