Intramolecular cyclizations of cyclopropenes with indole
Peng-Long Zhu; Xiang-Ying Tang; Min Shi; Chem.Commun. 52 (2016) 7245–; doi:

data_7118974
_publ_section_title
;
 Intramolecular cyclizations of cyclopropenes with indole
;
_journal_name_full               Chem.Commun.
_journal_page_first              7245
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C26 H27 F3 N2 O4 S'
_chemical_formula_weight         520.56
_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
_audit_update_record
;
2013-01-17 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                81.682(3)
_cell_angle_beta                 76.959(4)
_cell_angle_gamma                88.485(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9556(15)
_cell_length_b                   14.589(2)
_cell_length_c                   18.274(3)
_cell_measurement_reflns_used    1544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.707
_cell_measurement_theta_min      4.623
_cell_volume                     2558.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15042
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                5089
_reflns_number_total             9509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc02226j2.cif
_cod_data_source_block           cd21320
_cod_original_cell_volume        2558.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7118974