2-(3-Cyano-4-methyl-5,5-diphenyl-5<i>H</i>-furan-2-ylidene)malononitrile
Bhuiyan, M. Delower H.; Gainsford, Graeme J.; Kay, Andrew; Anderson, Jack; Acta Crystallographica Section E 69 (2013) o1365–o1366; doi:10.1107/S1600536813020849

data_2238550
_publ_section_title
;
 2-(3-Cyano-4-methyl-5,5-diphenyl-5<i>H</i>-furan-2-ylidene)malononitrile
;
_journal_coeditor_code           RZ5081
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1365
_journal_page_last               o1366
_journal_paper_doi               10.1107/S1600536813020849
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H13 N3 O'
_chemical_formula_moiety         'C21 H13 N3 O'
_chemical_formula_sum            'C21 H13 N3 O'
_chemical_formula_weight         323.34
_chemical_name_systematic
;
2-(3-Cyano-4-methyl-5,5-diphenyl-5<i>H</i>-furan-2-ylidene)malononitrile
;
_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                89.954(2)
_cell_angle_beta                 89.052(2)
_cell_angle_gamma                79.233(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2308(3)
_cell_length_b                   12.5991(4)
_cell_length_c                   14.3043(4)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.17
_cell_volume                     1634.07(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45305
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0512P)^2^+0.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                7329
_reflns_number_total             9930
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5081.cif
_cod_data_source_block           I
_cod_database_code               2238550
_cod_database_fobs_code          2238550