Intramolecular Diels-Alder reactions of 4-vinylimidazoles.
He, Yong; Chen, Yingzhong; Wu, Haiyan; Lovely, Carl J.; Organic letters 5 (2003) 3623–3626; doi:10.1021/ol0352862

data_1507363
_publ_section_title
;
 Intramolecular Diels-Alder reactions of 4-vinylimidazoles.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              3623
_journal_page_last               3626
_journal_paper_doi               10.1021/ol0352862
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C21 H26 N4 O5 S'
_chemical_formula_weight         446.52
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.531(4)
_cell_length_b                   11.646(2)
_cell_length_c                   9.616(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2250.0(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6514
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.183
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             944
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.051
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1161
_refine_ls_wR_factor_obs         0.1109
_reflns_number_observed          2501
_reflns_number_total             3055
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol0352862si20030711_114439.cif
_cod_data_source_block           sgb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               1507363