Functionalization of Monofluoroallene and the Synthesis of Aryl-Substituted Conjugated Fluorodienes
Lan, Yunfeng; Hammond, Gerald B.; Organic Letters 4 (2002) 2437–; doi:10.1021/ol026196k

data_1507471
_publ_section_title
;
 Functionalization of Monofluoroallene and the Synthesis of
 Aryl-Substituted Conjugated Fluorodienes
;
_journal_issue                   14
_journal_name_full               'Organic Letters'
_journal_page_first              2437
_journal_paper_doi               10.1021/ol026196k
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C20 H32 F N O2 S Si'
_chemical_formula_weight         397.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 101.9035(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.43000(10)
_cell_length_b                   28.3483(4)
_cell_length_c                   10.0350(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2346.56(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10077
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.8340
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0589P)^2^+0.3662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3760
_reflns_number_total             5295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol026196k_s2.cif
_cod_data_source_block           hmd2
_cod_database_code               1507471