The hetero Diels–Alder reactions of masked o-benzoquinones with nitroso compounds
Lin, Ken-Ching; Liao, Chun-Chen; Chemical Communications  (2001) 1624–; doi:10.1039/b103649c

data_7115032
_publ_section_title
;
 The hetero Diels--Alder reactions of masked o-benzoquinones with nitroso
 compounds
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1624
_journal_paper_doi               10.1039/b103649c
_journal_year                    2001
_chemical_formula_sum            'C13 H19 N O6'
_chemical_formula_weight         285.29
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.035(2)
_cell_length_b                   6.288(2)
_cell_length_c                   19.541(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1453.0(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3344
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             608
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0068(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.264
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.264
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.1571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1348
_refine_ls_wR_factor_obs         0.1249
_reflns_number_observed          2361
_reflns_number_total             3344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103649c.txt
_cod_data_source_block           ic7242
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.1571P] 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^)+(0.0681P)^2^+0.1571P] 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               7115032