Investigations of new potential photo-acid generators: crystal structures of 2-[(<i>E</i>)-2-phenylethenyl]phenol (orthorhombic polymorph) and (2<i>E</i>)-3-(2-bromophenyl)-2-phenylprop-2-enoic acid
Harrison, William T. A.; Plater, M. John; Yin, Lee J.; Acta Crystallographica Section E 72 (2016) 407–411; doi:10.1107/S2056989016002942

data_2241586
_publ_section_title
;
 Investigations of new potential photo-acid generators: crystal structures
 of 2-[(<i>E</i>)-2-phenylethenyl]phenol (orthorhombic polymorph) and
 (2<i>E</i>)-3-(2-bromophenyl)-2-phenylprop-2-enoic acid
;
_journal_coeditor_code           SU5278
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              407
_journal_page_last               411
_journal_paper_doi               10.1107/S2056989016002942
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C15 H11 Br O2'
_chemical_formula_moiety         'C15 H11 Br O2'
_chemical_formula_sum            'C15 H11 Br O2'
_chemical_formula_weight         303.15
_chemical_name_systematic
;
(2<i>E</i>)-3-(2-Bromophenyl)-2-phenylprop-2-enoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8900(10)
_cell_length_b                   10.9048(8)
_cell_length_c                   17.8121(10)
_cell_measurement_reflns_used    30565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2592.6(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and ATOMS (Dowty, 1999)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku CCD'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31964
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0335P)^2^+1.1714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                5297
_reflns_number_total             5922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5278sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2241586