Methyl (<i>E</i>)-2-[(2-nitrophenoxy)methyl]-3-phenylacrylate
Anuradha, T.; Devaraj, A.; Seshadri, P. R.; Bakthadoss, M.; Acta Crystallographica Section E 68 (2012) o1748–; doi:10.1107/S1600536812021009

data_2235200
_publ_section_title
;
 Methyl (<i>E</i>)-2-[(2-nitrophenoxy)methyl]-3-phenylacrylate
;
_journal_coeditor_code           PV2539
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1748
_journal_paper_doi               10.1107/S1600536812021009
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 N O5'
_chemical_formula_moiety         'C17 H15 N O5'
_chemical_formula_sum            'C17 H15 N O5'
_chemical_formula_weight         313.30
_chemical_name_systematic
;
Methyl (<i>E</i>)-2-[(2-nitrophenoxy)methyl]-3-phenylacrylate
;
_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                 121.661(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0511(10)
_cell_length_b                   7.8521(3)
_cell_length_c                   19.7403(9)
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     3173.1(3)
_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
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32853
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+1.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2356
_reflns_number_total             3695
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2539.cif
_cod_data_source_block           I
_cod_original_cell_volume        3173.1(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235200
_cod_database_fobs_code          2235200