1-(4-Aminophenyl)-3-(3-bromophenyl)prop-2-en-1-one
S. Sathiya Moorthi; K. Chinnakali; S. Nanjundan; R. Santhi; Hoong-Kun Fun; Acta Crystallographica Section E 61 (2005) o3514–o3516; doi:10.1107/S1600536805030783

data_2207094
_publ_section_title
;
 1-(4-Aminophenyl)-3-(3-bromophenyl)prop-2-en-1-one
;
_journal_coeditor_code           WN6384
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3514
_journal_page_last               o3516
_journal_paper_doi               10.1107/S1600536805030783
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H12 Br N O'
_chemical_formula_moiety         'C15 H12 Br N O'
_chemical_formula_sum            'C15 H12 Br N O'
_chemical_formula_weight         302.17
_chemical_name_systematic
;
1-(4-Aminophenyl)-3-(3-bromophenyl)prop-2-en-1-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 96.4130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0012(2)
_cell_length_b                   4.62570(10)
_cell_length_c                   17.1148(5)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      37.83
_cell_measurement_theta_min      2.56
_cell_volume                     629.47(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       \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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9718
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         38.16
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  0.6395
_exptl_absorpt_correction_T_min  0.3240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.151
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.498
_refine_ls_abs_structure_details 'Flack (1983), 1968 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0546P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4831
_reflns_number_total             5338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6384.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21'
_cod_database_code               2207094
_cod_database_fobs_code          2207094