4H-Pyran-4-ylidenes: Strong Proaromatic Donors for Organic Nonlinear Optical Chromophores
Andreu, Raquel; Carrasquer, Laura; Franco, Santiago; Garín, Javier; Orduna, Jesús; Martínez de Baroja, Natalia; Alicante, Raquel; Villacampa, Belén; Allain, Magali; The Journal of Organic Chemistry 74 (2009) 6647–6657; doi:10.1021/jo901142f

data_4028956
_publ_section_title
;
 4H-Pyran-4-ylidenes: Strong Proaromatic Donors for Organic Nonlinear
 Optical Chromophores
;
_journal_issue                   17
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              6647
_journal_page_last               6657
_journal_paper_doi               10.1021/jo901142f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C29 H29 N3 O1'
_chemical_formula_sum            'C29 H29 N3 O'
_chemical_formula_weight         435.55
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-05-07T18:19:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.92(1)
_cell_angle_beta                 81.79(1)
_cell_angle_gamma                76.67(2)
_cell_formula_units_Z            2
_cell_length_a                   20.485(3)
_cell_length_b                   9.563(1)
_cell_length_c                   7.049(1)
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.15
_cell_volume                     1311.6(3)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2004)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.0 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13030
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
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_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                2305
_reflns_number_total             4772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901142fsup1.cif
_cod_data_source_block           msz11
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