Four (<i>E</i>,<i>Z</i>,<i>E</i>)-1-(4-alkoxyphenyl)-6-(4-nitrophenyl)hexa-1,3,5-trienes
Yoriko Sonoda; Seiji Tsuzuki; Nobuyuki Tamaoki; Midori Goto; Acta Crystallographica Section C 63 (2007) o196–o200; doi:10.1107/S0108270107005690

data_2015826
_publ_section_title
;Four
 (<i>E</i>,<i>Z</i>,<i>E</i>)-1-(4-alkoxyphenyl)-6-(4-nitrophenyl)hexa-1,3,5-trienes
;
_journal_coeditor_code           AV3067
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o196
_journal_page_last               o200
_journal_paper_doi               10.1107/S0108270107005690
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H17 N1 O3'
_chemical_formula_moiety         'C19 H17 N1 O3'
_chemical_formula_sum            'C19 H17 N O3'
_chemical_formula_weight         307.34
_chemical_name_systematic
;
(E,Z,E)-1-(4-methoxyphenyl)-6-(4-nitrophenyl)hexa-1,3,5-triene
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0541(11)
_cell_length_b                   6.9672(6)
_cell_length_c                   34.604(3)
_cell_measurement_reflns_used    5293
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.355
_cell_volume                     3147.3(5)
_computing_cell_refinement       'SMART [or SAINT?]'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18236
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  720
_diffrn_standards_number         182
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2905
_reflns_number_total             3715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3067.cif
_cod_data_source_block           I
_cod_original_cell_volume        3147.2(5)
_cod_original_sg_symbol_H-M      ' P b c n'
_cod_database_code               2015826
_cod_database_fobs_code          2015826