Diels–Alder Products of the Alkaloid ({-})-Thebaine with α-Chloroacrylnitrile and 1-Methoxy-1,3-cyclohexadiene with Tetracyanoethene
Schollmeyer, D.; Keilhofer, D.; Pindur, U.; Acta Crystallographica Section C 51 (1995) 502–505; doi:10.1107/S0108270194007900

data_2003297
_publ_section_title
;
 Diels--Alder Products of the Alkaloid ({-})-Thebaine with
 \a-Chloroacrylnitrile and 1-Methoxy-1,3-cyclohexadiene with
 Tetracyanoethene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              502
_journal_page_last               505
_journal_paper_doi               10.1107/S0108270194007900
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
slow evaporation of chloroform solution of (2)
;
_chemical_formula_sum            'C13 H10 N4 O'
_chemical_formula_weight         238.25
_chemical_name_systematic
;
1-Methoxy-5,5,6,6-tetracyanobicyclo[2.2.2]oct-3-ene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5252(5)
_cell_length_b                   9.398(1)
_cell_length_c                   17.2900(7)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      65
_cell_volume                     1222.78(16)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2648
_diffrn_reflns_theta_max         69.90
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Reddish
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          1.09
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details '\c = 0.4(4) (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_coef       0.0038(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.031
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_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.1125P)^2^+0.1044P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1421
_refine_ls_wR_factor_obs         0.1407
_reflns_number_observed          2218
_reflns_number_total             2277
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se1061.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1125P)^2^+0.1044P]' 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^)+(0.1125P)^2^+0.1044P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1222.8(2)
_cod_database_code               2003297