(<i>Z</i>)-Methyl 2-[(2-ethoxy-6-formylphenoxy)methyl]-3-(4-ethylphenyl)acrylate
Gangadharan, Rajeswari; Sethusankar, K.; Selvakumar, Raman; Bakthadoss, Manickam; Acta Crystallographica Section E 67 (2011) o3245–; doi:10.1107/S1600536811046587

data_2232896
_publ_section_title
;
 (<i>Z</i>)-Methyl
 2-[(2-ethoxy-6-formylphenoxy)methyl]-3-(4-ethylphenyl)acrylate
;
_journal_coeditor_code           PV2468
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3245
_journal_paper_doi               10.1107/S1600536811046587
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H24 O5'
_chemical_formula_moiety         'C22 H24 O5'
_chemical_formula_sum            'C22 H24 O5'
_chemical_formula_weight         368.41
_chemical_name_systematic
;
(<i>Z</i>)-Methyl 2-[(2-ethoxy-6-formylphenoxy)methyl]-3-(4-ethylphenyl)acrylate
;
_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                77.5950(10)
_cell_angle_beta                 85.433(2)
_cell_angle_gamma                76.7520(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6746(3)
_cell_length_b                   9.9435(3)
_cell_length_c                   10.7935(3)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.72
_cell_measurement_theta_min      1.93
_cell_volume                     986.59(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25506
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.72
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0830P)^2^+0.1225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                4400
_reflns_number_total             6646
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2468.cif
_cod_data_source_block           I
_cod_database_code               2232896
_cod_database_fobs_code          2232896