3,4-Diméthoxycarbonyl-5-éthoxycarbonyl-1-(2,2,2-trichloro-1-éthoxycarbonylaminoéthyl)pyrazole, C~15~H~18~Cl~3~N~3~O~8~
Rodier, N.; Bellaissaoui, A.; Morpain, C.; Laude, B.; Acta Crystallographica Section C 50 (1994) 1171–1173; doi:10.1107/S0108270193012120

data_2009898
_publ_section_title
;3,4-Dim\'ethoxycarbonyl-5-\'ethoxycarbonyl-1-(2,2,2-trichloro-1-\'ethoxycarbonylamino\'ethyl)pyrazole,
 C~15~H~18~Cl~3~N~3~O~8~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1171
_journal_page_last               1173
_journal_paper_doi               10.1107/S0108270193012120
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H18 Cl3 N3 O8'
_chemical_formula_weight         474.69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   35.636(7)
_cell_length_b                   8.127(3)
_cell_length_c                   14.597(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12.38
_cell_measurement_theta_min      7.95
_cell_volume                     4227(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2588
_diffrn_reflns_theta_max         22
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blanche
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       parall\'el\'epip\'edique
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.24(6)
_refine_diff_density_min         -0.25(6)
_refine_ls_extinction_coef       g=5(2)x10^-8^
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.457
_refine_ls_hydrogen_treatment
'Seules les coordonn\'ees de H(7) ont \'et\'e affin\'ees'
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1576
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1576
_reflns_number_total             2588
_reflns_observed_criterion       I>=1.5\s(I)
_cod_data_source_file            pa1076.cif
_cod_data_source_block           pa1076_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4227(4)
_cod_database_code               2009898