2-(3-Cyano-4-{7-[1-(2-hydroxyethyl)-3,3-dimethylindolin-2-ylidene]hepta-1,3,5-trienyl}-5,5-dimethyl-2,5-dihydrofuran-2-ylidene)malononitrile
Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section E 67 (2011) o3026–; doi:10.1107/S1600536811042036

data_2232346
_publ_section_title
;
 2-(3-Cyano-4-{7-[1-(2-hydroxyethyl)-3,3-dimethylindolin-2-ylidene]hepta-1,3,5-trienyl}-5,5-dimethyl-2,5-dihydrofuran-2-ylidene)malononitrile
;
_journal_coeditor_code           IM2321
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3026
_journal_paper_doi               10.1107/S1600536811042036
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H28 N4 O2'
_chemical_formula_moiety         'C29 H28 N4 O2'
_chemical_formula_sum            'C29 H28 N4 O2'
_chemical_formula_weight         464.55
_chemical_name_systematic
;
2-(3-Cyano-4-{7-[1-(2-hydroxyethyl)-3,3-dimethylindolin-2-ylidene]hepta-
1,3,5-trienyl}-5,5-dimethyl-2,5-dihydrofuran-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                101.338(2)
_cell_angle_beta                 100.087(2)
_cell_angle_gamma                100.570(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3157(4)
_cell_length_b                   10.5376(4)
_cell_length_c                   13.4474(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.26
_cell_volume                     1241.42(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008),  PLATON (Spek, 2009) and Mercury
(Macrae <i>et al.</i>,
2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      124(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Nonius APEXII CCD area-detector
;
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34665
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0718P)^2^+0.2125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                5982
_reflns_number_total             7739
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2321.cif
_cod_data_source_block           I
_cod_database_code               2232346
_cod_database_fobs_code          2232346