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_2012420
_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          'C21 H20 O5'
_chemical_formula_moiety         'C21 H20 O5'
_chemical_formula_sum            'C21 H20 O5'
_chemical_formula_weight         352.37
_chemical_name_systematic
;
4-[3-(3,4-Dimethoxyphenyl)prop-2-enoyl]phenyl methacrylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.381(2)
_cell_length_b                   20.813(2)
_cell_length_c                   13.881(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.1
_cell_volume                     3640.0(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ZORTEP (Zsolnai,1997)'
_computing_publication_material
;
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_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0498
_diffrn_reflns_av_sigmaI/netI    .0306
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3812
_diffrn_reflns_theta_full        72.02
_diffrn_reflns_theta_max         72.02
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .271
_refine_diff_density_min         -.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0790
_refine_ls_R_factor_gt           .0536
_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^)+(0.0922P)^2^+0.6924P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1448
_refine_ls_wR_factor_ref         .1628
_reflns_number_gt                2444
_reflns_number_total             3549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1204.cif
_cod_data_source_block           I
_cod_original_cell_volume        3640.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012420
_cod_database_fobs_code          2012420