Di-<i>tert</i>-butyl 4-[2-(<i>tert</i>-butoxycarbonyl)ethyl]-4-nitroheptanedioate, C~22~H~39~NO~8~
Newkome, G.R.; Behera, R.K.; Baker, G.R.; Fronczek, F.R.; Acta Crystallographica Section C 50 (1994) 120–122; doi:10.1107/S0108270193006006

data_2009371
_publ_section_title
;
 Di-<i>tert</i>-butyl
 4-[2-(<i>tert</i>-butoxycarbonyl)ethyl]-4-nitroheptanedioate,
 C~22~H~39~NO~8~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              120
_journal_page_last               122
_journal_paper_doi               10.1107/S0108270193006006
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H39 N O8'
_chemical_formula_weight         445.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'IntTabIV Tables 2.2B, 2.3.1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.552(2)
_cell_length_b                   22.1650(10)
_cell_length_c                   20.890(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     5348.9(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5204
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        -6.4
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       'g = 9.9(3) x 10^-7^'
_refine_ls_extinction_method     '(1+gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   4.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3456
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.090
_reflns_number_observed          3456
_reflns_number_total             5204
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1056.cif
_cod_data_source_block           cr1056_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~^2^/[\s^2^(I)+(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I)+(0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5349(2)
_cod_original_formula_sum        'C22 H39 N1 O8'
_cod_database_code               2009371