3-Benzotriazol-1-yl 5-methyl 2,6-dimethyl-4-(<i>p</i>-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Sun, Feng-Xia; Du, Hong-Xia; Wang, Shuai; Xing, Cui-Juan; Acta Crystallographica Section E 62 (2006) o5734–o5735; doi:10.1107/S1600536806047933

data_2211392
_publ_section_title
;
 3-Benzotriazol-1-yl 5-methyl
 2,6-dimethyl-4-(<i>p</i>-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           FL2073
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5734
_journal_page_last               o5735
_journal_paper_doi               10.1107/S1600536806047933
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H19 N5 O6'
_chemical_formula_moiety         'C22 H19 N5 O6'
_chemical_formula_sum            'C22 H19 N5 O6'
_chemical_formula_weight         449.42
_chemical_melting_point          490.5(5)
_chemical_name_common
;
2,6-Dimethyl-4-(p-nitrophenyl)-1,4-dihydropyridine-
3,5-dicarboxylate 3-benzotriazol-1-yl ester
5-methyl ester
;
_chemical_name_systematic
;
3-benzotriazol-1-yl 5-methyl
2,6-dimethyl-4-(p-nitrophenyl)-1,4-dihydropyridine-
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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.37(3)
_cell_angle_beta                 76.09(3)
_cell_angle_gamma                68.77(3)
_cell_formula_units_Z            2
_cell_length_a                   10.318(2)
_cell_length_b                   10.751(2)
_cell_length_c                   11.491(2)
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     1065.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area detector diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6615
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.221
_refine_ls_extinction_coef       0.041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                2226
_reflns_number_total             3740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '490-491K' was changed to '490.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '490-491K' was changed to '490.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1065.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2211392
_cod_database_fobs_code          2211392