3-Ethoxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridinium Nitrate, Dineopentyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate and Dihexyl 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Rowan, K. R.; Holt, E. M.; Acta Crystallographica Section C 53 (1997) 257–261; doi:10.1107/S010827019601181X

data_2005949
_publ_section_title
;
 3-Ethoxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridinium
 Nitrate, Dineopentyl
 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate and Dihexyl
 2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              257
_journal_page_last               261
_journal_paper_doi               10.1107/S010827019601181X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C27 H36 N2 O6'
_chemical_formula_moiety         'C27 H36 N2 O6'
_chemical_formula_sum            'C27 H36 N2 O6'
_chemical_formula_weight         484.58
_chemical_name_systematic
;
dihexyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.29(2)
_cell_angle_beta                 88.12(2)
_cell_angle_gamma                87.03(2)
_cell_formula_units_Z            2
_cell_length_a                   8.089(2)
_cell_length_b                   11.495(2)
_cell_length_c                   15.707(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.80
_cell_measurement_theta_min      4.69
_cell_volume                     1364.1(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 4-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9318
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       0.004(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   0.853
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         7803
_refine_ls_R_factor_obs          0.0583
_refine_ls_shift/esd_max         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1127P)^2^ + 0.3691P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1267
_reflns_number_observed          7748
_reflns_number_total             7803
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            pa1238.cif
_cod_data_source_block           holt3
_cod_original_cell_volume        1364.2(6)
_cod_database_code               2005949