Structure of methyl 2-(nitrooxy)ethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
Ogawa, T.; Matsumoto, K.; Yokoo, C.; Hatayama, K.; Kitamura, K.; Acta Crystallographica Section C 49 (1993) 993–996; doi:10.1107/S0108270192012447

data_2001726
_publ_section_title
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 Structure of methyl 2-(nitrooxy)ethyl
 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              993
_journal_page_last               996
_journal_paper_doi               10.1107/S0108270192012447
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H19 N3 O9'
_chemical_formula_weight         421.00
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
'IntTabIV, with corrections for anomalous dispersion'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.962(2)
_cell_length_b                   20.917(4)
_cell_length_c                   7.624(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    288
_cell_measurement_theta_max      30
_cell_measurement_theta_min      27.5
_cell_volume                     1907.6(7)
_diffrn_measurement_device       'Mac-Science MXC18'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00
_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       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1934
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.92
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   'analytical (Katayama, 1986)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.14
_refine_ls_goodness_of_fit_obs   2.55
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     337
_refine_ls_number_reflns         1851
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.21
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+(0.020F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1851
_reflns_number_total             1854
_cod_data_source_file            as1024.cif
_cod_data_source_block           as1024_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)+(0.020F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~)+(0.020F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1907.6(6)
_cod_database_code               2001726