3,12-Dimethoxy-5,6,9,10-tetrahydro-[5]helicene-7,8-dicarbonitrile
Sahasithiwat, Somboon; Sooksimuang, Thanasat; Kamtonwong, Siriporn; Parnchan, Waraporn; Kangkaew, Laongdao; Acta Crystallographica Section E 70 (2014) o837–; doi:10.1107/S1600536814014950

data_2239732
_publ_section_title
;
 3,12-Dimethoxy-5,6,9,10-tetrahydro-[5]helicene-7,8-dicarbonitrile
;
_journal_coeditor_code           NR2052
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o837
_journal_paper_doi               10.1107/S1600536814014950
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H20 N2 O2'
_chemical_formula_moiety         'C26 H20 N2 O2'
_chemical_formula_sum            'C26 H20 N2 O2'
_chemical_formula_weight         392.44
_chemical_name_systematic
;
3,12-Dimethoxy-5,6,9,10-tetrahydro-[5]helicene-7,8-dicarbonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9533(7)
_cell_length_b                   13.5533(7)
_cell_length_c                   8.1417(4)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.28
_cell_volume                     1971.00(16)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.248
_diffrn_reflns_theta_min         2.280
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.260
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_refine_diff_density_min         -0.194
_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     136
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0693P)^2^+0.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                1674
_reflns_number_total             2204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nr2052sup1.cif
_cod_data_source_block           I
_cod_database_code               2239732
_cod_database_fobs_code          2239732
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              6447
_shelx_res_checksum              53066
_shelxl_version_number           .2013