1-[2(<i>Z</i>)-Bromo-3-phenyl-2-propenyl]pyridin-2(1<i>H</i>)-one
Banwell, M. G.; Bridges, V. S.; Hockless, D. C. R.; Acta Crystallographica Section C 51 (1995) 2128–2129; doi:10.1107/S0108270195005579

data_2003981
_publ_section_title
;
 1-[2(<i>Z</i>)-Bromo-3-phenyl-2-propenyl]pyridin-2(1<i>H</i>)-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2128
_journal_page_last               2129
_journal_paper_doi               10.1107/S0108270195005579
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H12 Br1 N1 O1'
_chemical_formula_sum            'C14 H12 Br N O'
_chemical_formula_weight         290.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.374(2)
_cell_length_b                   11.2170(10)
_cell_length_c                   12.015(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213
_cell_measurement_theta_max      50
_cell_measurement_theta_min      49
_cell_volume                     1225.7(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      213
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  5.78
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -010
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2043
_diffrn_reflns_theta_max         60.06
_diffrn_standards_decay_%        -02.18
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.423
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .899
_exptl_absorpt_correction_type
'empirical based on azimuthal (\y) scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details
;
empirical based on azimuthal (\y) scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          .280
_exptl_crystal_size_mid          .160
_exptl_crystal_size_min          .120
_refine_diff_density_max         .53
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.410
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          .0350
_refine_ls_shift/esd_max         .0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .0397
_refine_ls_wR_factor_obs         .0380
_reflns_number_observed          1632
_reflns_number_total             1943
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1181.cif
_cod_data_source_block           structure
_cod_original_cell_volume        1225.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H12 Br1 N1 O1'
_cod_database_code               2003981