4-[3-(3,4-Dimethoxyphenyl)prop-2-enoyl]phenyl methacrylate and 4-[3-(2-bromophenyl)prop-2-enoyl]phenyl methacrylate
Jeyabharathi, A.; Ponnuswamy, M. N.; Nanjundan, S.; Fun, Hoong-Kun; Suchada Chantrapromma; Usman, Anwar; Razak, Ibrahim Abdul; Acta Crystallographica Section C 58 (2002) o26–o28; doi:10.1107/S0108270101018273

data_2012421
_publ_section_title
;
 4-[3-(3,4-Dimethoxyphenyl)prop-2-enoyl]phenyl methacrylate and
 4-[3-(2-bromophenyl)prop-2-enoyl]phenyl methacrylate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o26
_journal_page_last               o28
_journal_paper_doi               10.1107/S0108270101018273
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H15 Br O3'
_chemical_formula_moiety         'C19 H15 Br O3'
_chemical_formula_sum            'C19 H15 Br O3'
_chemical_formula_weight         371.22
_chemical_name_systematic
;
4-[3-(2-bromophenyl)prop-2-enoyl]phenyl methacrylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.2270(10)
_cell_angle_beta                 98.4280(10)
_cell_angle_gamma                108.7630(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5272(3)
_cell_length_b                   10.1940(4)
_cell_length_c                   11.5780(4)
_cell_measurement_reflns_used    4174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      1.80
_cell_volume                     820.55(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  'Siemens SMART 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     .71073
_diffrn_reflns_av_R_equivalents  .0518
_diffrn_reflns_av_sigmaI/netI    .0800
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  .7522
_exptl_absorpt_correction_T_min  .4039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .12
_refine_diff_density_max         .575
_refine_diff_density_min         -1.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .0629
_refine_ls_R_factor_gt           .0560
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0895P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1414
_refine_ls_wR_factor_ref         .1455
_reflns_number_gt                2355
_reflns_number_total             2840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1204.cif
_cod_data_source_block           II
_cod_original_cell_volume        820.54(5)
_cod_database_code               2012421
_cod_database_fobs_code          2012421