2-(4-{3-[1-(3-Bromopropyl)-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-2-ylidene]prop-1-enyl}-3-cyano-5,5-dimethyl-2,5-dihydrofuran-2-ylidene)malononitrile
Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section E 65 (2009) o1315–; doi:10.1107/S1600536809017747

data_2222030
_publ_section_title
2-(4-{3-[1-(3-Bromopropyl)-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-2-ylidene]prop-1-enyl}-3-cyano-5,5-dimethyl-2,5-dihydrofuran-2-ylidene)malononitrile
_journal_coeditor_code           HB2973
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1315
_journal_paper_doi               10.1107/S1600536809017747
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H25 Br N4 O'
_chemical_formula_moiety         'C26 H25 Br N4 O'
_chemical_formula_sum            'C26 H25 Br N4 O'
_chemical_formula_weight         489.41
_chemical_name_systematic
;
2-(4-{3-[1-(3-Bromopropyl)-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-2-
ylidene]prop-1-enyl}-3-cyano-5,5-dimethyl-2,5-dihydrofuran-2-
ylidene)malononitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.175(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2349(4)
_cell_length_b                   9.4017(4)
_cell_length_c                   24.4524(10)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.32
_cell_volume                     2339.29(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT and SADABS (Bruker, 2005)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) 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      122(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker APEXII CCD
;
_diffrn_measurement_method       '\f and \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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56895
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.083
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0596P)^2^+4.5665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                5482
_reflns_number_total             6791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2973.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222030
_cod_database_fobs_code          2222030