4-Cyano-3-fluorophenyl (2<i>E</i>)-3-(3-methoxy-4-pentyloxyphenyl)acrylate
Rui Ren; Xue-Mei Li; Qiang Li; Shu-Sheng Zhang; Acta Crystallographica Section E 62 (2006) o293–o294; doi:10.1107/S1600536805041917

data_2207755
_publ_section_title
;
 4-Cyano-3-fluorophenyl
 (2<i>E</i>)-3-(3-methoxy-4-pentyloxyphenyl)acrylate
;
_journal_coeditor_code           CI6729
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o293
_journal_page_last               o294
_journal_paper_doi               10.1107/S1600536805041917
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H22 F N O4'
_chemical_formula_moiety         'C22 H22 F N O4'
_chemical_formula_sum            'C22 H22 F N O4'
_chemical_formula_weight         383.41
_chemical_name_systematic
;
4-Cyano-3-fluorophenyl (2E)-3-(3-methoxy-4-pentyloxyphenyl)acrylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.348(7)
_cell_angle_beta                 68.816(6)
_cell_angle_gamma                83.036(7)
_cell_formula_units_Z            4
_cell_length_a                   12.193(4)
_cell_length_b                   12.506(4)
_cell_length_c                   14.449(5)
_cell_measurement_reflns_used    1724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.3
_cell_volume                     2029.7(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
;
Simens SMART 1000 CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11493
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7827
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0777P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                3944
_reflns_number_total             7827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6729.cif
_cod_data_source_block           I
_cod_database_code               2207755