(<i>E</i>)-3-(4-Bromophenyl)-3-[3-(4-bromophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
Ramesh, P.; Manikannan, Ramaiyan; Muthusubramanian, S.; Ravichandran, K.; Ponnuswamy, M. N.; Acta Crystallographica Section E 66 (2010) o279–; doi:10.1107/S1600536809054749

data_2224857
_publ_section_title
(<i>E</i>)-3-(4-Bromophenyl)-3-[3-(4-bromophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
_journal_coeditor_code           BT5143
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o279
_journal_paper_doi               10.1107/S1600536809054749
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H12 Br2 N2 O'
_chemical_formula_moiety         'C18 H12 Br2 N2 O'
_chemical_formula_sum            'C18 H12 Br2 N2 O'
_chemical_formula_weight         432.12
_chemical_name_common
;
(E)-3-(4-bromophenyl)-3-[3-(4-bromophenyl)-1H-pyrazol-1-yl]-2-propenal
;
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Bromophenyl)-3-[3-(4-bromophenyl)-1<i>H</i>-pyrazol-
1-yl]prop-2-enal
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2600(3)
_cell_length_b                   9.3782(3)
_cell_length_c                   37.9965(4)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.14
_cell_volume                     3299.70(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, (1997))'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            17654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.918
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.677
_refine_ls_abs_structure_details 'Flack (1983), 1831 Friedel pairs'
_refine_ls_abs_structure_Flack   0.226(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+2.8025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3562
_reflns_number_total             5353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2224857
_cod_database_fobs_code          2224857