(<i>E</i>)-4-Methoxy-3,5-dimethyl-2-[(3-nitrophenyl)ethenyl]pyridine
El Bakri, Youness; Ramli, Youssef; Harmaoui, Abdallah; Sebhaoui, Jihad; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161966–; doi:10.1107/S2414314616019660

data_1544818
_publ_section_title
;
 (<i>E</i>)-4-Methoxy-3,5-dimethyl-2-[(3-nitrophenyl)ethenyl]pyridine
;
_journal_coeditor_code           BH4020
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161966
_journal_paper_doi               10.1107/S2414314616019660
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H16 N2 O3'
_chemical_formula_moiety         'C16 H16 N2 O3'
_chemical_formula_sum            'C16 H16 N2 O3'
_chemical_formula_weight         284.31
_chemical_name_systematic
;
(<i>E</i>)-4-Methoxy-3,5-dimethyl-2-[(3-nitrophenyl)ethenyl]pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.8990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3174(7)
_cell_length_b                   8.2979(2)
_cell_length_c                   7.2260(2)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      73.2263
_cell_measurement_theta_min      3.7919
_cell_volume                     1397.95(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10335
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         73.308
_diffrn_reflns_theta_min         3.792
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.4170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2395
_reflns_number_total             2764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4020sup1.cif
_cod_data_source_block           I
_cod_database_code               1544818
_cod_database_fobs_code          1544818
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              35027
_shelx_res_checksum              89881