Crystal structures of methyl (<i>E</i>)-3-(2-chlorophenyl)-2-({2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)acrylate and methyl (<i>E</i>)-2-({4-chloro-2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)-3-(2-chlorophenyl)acrylate
Vimala, G.; Poomathi, N.; Perumal, P. T.; SubbiahPandi, A.; Acta Crystallographica Section E 72 (2016) 261–265; doi:10.1107/S2056989016001493

data_2241531
_publ_section_title
;
 Crystal structures of methyl
 (<i>E</i>)-3-(2-chlorophenyl)-2-({2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)acrylate
 and methyl
 (<i>E</i>)-2-({4-chloro-2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)-3-(2-chlorophenyl)acrylate
;
_journal_coeditor_code           SU5265
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              261
_journal_page_last               265
_journal_paper_doi               10.1107/S2056989016001493
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C19 H15 Cl2 N O5'
_chemical_formula_moiety         'C19 H15 Cl2 N O5'
_chemical_formula_sum            'C19 H15 Cl2 N O5'
_chemical_formula_weight         408.22
_chemical_name_systematic
'Methyl (<i>E</i>)-2-({4-chloro-2-[(<i>E</i>)-2-nitrovinyl]phenoxy}methyl)-3-(2-chlorophenyl)acrylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 94.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2372(3)
_cell_length_b                   14.5027(5)
_cell_length_c                   14.4830(5)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.99
_cell_volume                     1934.17(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12108
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.220
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+1.4111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                2382
_reflns_number_total             3481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5265sup1.cif
_cod_data_source_block           II
_cod_database_code               2241531
_cod_database_fobs_code          2241531
_shelx_hkl_checksum              56372
_shelx_res_checksum              5100
_shelxl_version_number           2014/6