A Functionalized Dimethyl 1,3-Butadiene-2,3-dicarboxylate
Zellmer, D.; Niewa, R.; Preut, H.; Kreher, R. P.; Acta Crystallographica Section C 53 (1997) 251–253; doi:10.1107/S0108270196011420

data_2005945
_publ_contact_author
;       Dr. Hans Preut
        Fachbereich Chemie
        Universit\"at Dortmund
        Otto-Hahn-Strasse 6
        44221 Dortmund
        Germany
;
_publ_section_title
;
 A Functionalized Dimethyl 1,3-Butadiene-2,3-dicarboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              251
_journal_page_last               253
_journal_paper_doi               10.1107/S0108270196011420
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C21 H27 N O4'
_chemical_formula_weight         357.4
_chemical_melting_point          410
_chemical_name_systematic
;
dimethyl syn-(Z)-2-(4-methylphenyl-
methylene)-3-(1,5,5-trimethyl-1,3,4,5-
tetrahydro-2H-pyrrolidene)-butanedioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.07(4)
_cell_angle_beta                 65.79(3)
_cell_angle_gamma                66.10(4)
_cell_formula_units_Z            2
_cell_length_a                   9.736(3)
_cell_length_b                   11.021(4)
_cell_length_c                   11.147(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      14.6
_cell_volume                     984.7(9)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3673
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.150
_refine_ls_extinction_coef       0.016(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1355
_refine_ls_wR_factor_obs         0.1125
_reflns_number_observed          2294
_reflns_number_total             3364
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1259.cif
_cod_data_source_block           niewa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.2477P] 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^)+(0.0761P)^2^+0.2477P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        984.7(8)
_cod_original_formula_sum        'C21 H27 N1 O4'
_cod_database_code               2005945