Ethyl (2<i>E</i>)-2-cyano-3-(4-methoxyphenyl)acrylate
Suchetan, P. A.; Palakshamurthy, B. S.; Mohan, N. R.; Madan Kumar, S.; Lokanath, N. K.; Sreenivasa, S.; Acta Crystallographica Section E 69 (2013) o1610–; doi:10.1107/S1600536813026871

data_2238786
_publ_section_title
;
 Ethyl (2<i>E</i>)-2-cyano-3-(4-methoxyphenyl)acrylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1610
_journal_paper_doi               10.1107/S1600536813026871
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H13 N O3'
_chemical_formula_moiety         'C13 H13 N O3'
_chemical_formula_sum            'C13 H13 N O3'
_chemical_formula_weight         231.24
_chemical_melting_point          401
_chemical_name_systematic
;
Ethyl (2<i>E</i>)-2-cyano-3-(4-methoxyphenyl)acrylate
;
_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                 91.294(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4889(12)
_cell_length_b                   8.3552(16)
_cell_length_c                   17.143(3)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.3
_cell_measurement_theta_min      5.2
_cell_volume                     1215.6(4)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINTPlus and XPREP (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 1
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         64.28
_diffrn_reflns_theta_min         5.16
_diffrn_standards_number         1234
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                1354
_reflns_number_total             1937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5355.cif
_cod_data_source_block           I
_cod_original_cell_volume        1215.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238786