2,5-Bis[2-(4-methylphenyl)ethynyl]benzyl methacrylate
Zhang, Zhen-Lin; Zhang, Hai-Quan; Acta Crystallographica Section E 67 (2011) o2168–; doi:10.1107/S1600536811029631

data_2230987
_publ_section_title
;
 2,5-Bis[2-(4-methylphenyl)ethynyl]benzyl methacrylate
;
_journal_coeditor_code           AA2017
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2168
_journal_paper_doi               10.1107/S1600536811029631
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H24 O2'
_chemical_formula_moiety         'C29 H24 O2'
_chemical_formula_sum            'C29 H24 O2'
_chemical_formula_weight         404.48
_chemical_name_common
;
2,5-bis[2-(4-methylphenyl)ethynyl]benzyl methacrylate
;
_chemical_name_systematic
;
2,5-Bis[2-(4-methylphenyl)ethynyl]benzyl 2-methylpropenoate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.479(3)
_cell_length_b                   10.314(2)
_cell_length_c                   18.390(7)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     2296.7(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21783
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                3322
_reflns_number_total             5232
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2017.cif
_cod_data_source_block           I
_cod_original_cell_volume        2296.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230987
_cod_database_fobs_code          2230987