4-[2-(Cyclohexa-1,4-dien-1-yl)ethoxy]benzene-1,2-dicarbonitrile
Keleşoğlu, Zeynep; Çelenk Kaya, Elif; Kaya, Afşin Ahmet; Kantekin, Halit; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o2989–; doi:10.1107/S1600536811042164

data_2232243
_publ_section_title
;
 4-[2-(Cyclohexa-1,4-dien-1-yl)ethoxy]benzene-1,2-dicarbonitrile
;
_journal_coeditor_code           FK2042
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2989
_journal_paper_doi               10.1107/S1600536811042164
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 N2 O'
_chemical_formula_moiety         'C16 H14 N2 O'
_chemical_formula_sum            'C16 H14 N2 O'
_chemical_formula_weight         250.29
_chemical_name_systematic
;
4-[2-(Cyclohexa-1,4-dien-1-yl)ethoxy]benzene-1,2-dicarbonitrile
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   8.6291(3)
_cell_length_b                   27.5913(14)
_cell_length_c                   11.7246(5)
_cell_measurement_reflns_used    19074
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      1.48
_cell_volume                     2791.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19074
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         19074
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.1026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                1901
_reflns_number_total             2790
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2042.cif
_cod_data_source_block           I
_cod_database_code               2232243
_cod_database_fobs_code          2232243