(2<i>E</i>)-1-(3-Bromophenyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
Harrison, William T. A.; Mayekar, A. N.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 66 (2010) o2552–; doi:10.1107/S1600536810035117

data_2228033
_publ_section_title
;
 (2<i>E</i>)-1-(3-Bromophenyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
;
_journal_coeditor_code           TK2699
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2552
_journal_paper_doi               10.1107/S1600536810035117
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H15 Br O2'
_chemical_formula_moiety         'C20 H15 Br O2'
_chemical_formula_sum            'C20 H15 Br O2'
_chemical_formula_weight         367.23
_chemical_name_systematic
;
(2<i>E</i>)-1-(3-Bromophenyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   14.0955(14)
_cell_length_b                   6.1295(6)
_cell_length_c                   36.119(4)
_cell_measurement_reflns_used    55128
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3120.6(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997), and SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.2280
_diffrn_reflns_av_sigmaI/netI    0.1490
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            28579
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+12.2862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                1719
_reflns_number_total             3545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2699.cif
_cod_data_source_block           I
_cod_original_cell_volume        3120.6(5)
_cod_database_code               2228033
_cod_database_fobs_code          2228033