Two 14-Membered Macrocycles with <i>trans</i>-<i>trans</i> and <i>trans</i>-<i>cis</i> Dienes. Trimethyl (2<i>E</i>,4<i>E</i>)-<i>cis</i>- and Trimethyl (2<i>Z</i>,4<i>E</i>)-<i>trans</i>-11,15-Dioxobicyclo[12.3.0]heptadeca-2,4-diene-7,7,14-tricarboxylate
Drouin, M.; Couturier, M.; Crevisy, C.; Dory, Y. L.; Deslongchamps, P.; Acta Crystallographica Section C 52 (1996) 2084–2087; doi:10.1107/S0108270195016817

data_2005293
_publ_section_title
;Two 14-Membered Macrocycles with <i>trans</i>-<i>trans</i> and
 <i>trans</i>-<i>cis</i> Dienes. Trimethyl (2<i>E</i>,4<i>E</i>)-<i>cis</i>-
 and Trimethyl
 (2<i>Z</i>,4<i>E</i>)-<i>trans</i>-11,15-Dioxobicyclo[12.3.0]heptadeca-2,4-diene-7,7,14-tricarboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2084
_journal_page_last               2087
_journal_paper_doi               10.1107/S0108270195016817
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C23 H30 O8'
_chemical_formula_sum            'C23 H30 O8'
_chemical_formula_weight         434.48
_chemical_name_systematic
;
trimethyl(10E,12Z)-trans-bicyclo[12.3.0]
heptadeca10,12-diene-4,17-dione-1,8,8-tricarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.735(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6059(6)
_cell_length_b                   15.6454(6)
_cell_length_c                   10.6840(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     2262.92(17)
_computing_cell_refinement       'TRUANG NRCCAD'
_computing_data_collection       'DATCOL NRCCAD (Le Page, White & Gabe, 1986)'
_computing_data_reduction
'DATRD2 NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) NRCVAX'
_computing_publication_material  'TABLES NRCVAX'
_computing_structure_refinement  'LSTSQ NRCVAX'
_computing_structure_solution    'SOLVER NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3587
_diffrn_reflns_reduction_process
;
Equivalent reflections grouped and averaged (Le Page & Gabe, 1979)
;
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .76
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'long needle'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .03
_refine_diff_density_max         .26
_refine_diff_density_min         -.26
_refine_ls_extinction_coef       0.5E-6(1)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         1239
_refine_ls_R_factor_all          .152
_refine_ls_R_factor_obs          .072
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        <.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+ 0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .100
_refine_ls_wR_factor_obs         .077
_reflns_number_observed          1239
_reflns_number_total             2336
_reflns_observed_criterion       >1.8\s(I)
_cod_data_source_file            pt1020.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+ 0.0010F^2^]' 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^(F)+
0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2262.71(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H30 O8 '
_cod_database_code               2005293