3-(Benzotriazol-1-yl) 5-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate ethyl acetate hemisolvate
Sun, Feng-Xia; Fu, De-Cai; Yu, Yi-Feng; Acta Crystallographica Section E 62 (2006) o4207–o4208; doi:10.1107/S1600536806033617

data_2210215
_publ_section_title
;
 3-(Benzotriazol-1-yl) 5-ethyl
 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
 ethyl acetate hemisolvate
;
_journal_coeditor_code           EZ2025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4207
_journal_page_last               o4208
_journal_paper_doi               10.1107/S1600536806033617
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H21 N5 O6, 0.5C4 H8 O2'
_chemical_formula_moiety         'C23 H21 N5 O6, 0.5C4 H8 O2'
_chemical_formula_sum            'C25 H25 N5 O7'
_chemical_formula_weight         507.50
_chemical_melting_point          .459E-305
_chemical_name_common
;
3-(Benzotriazol-1-yl)-5-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-
1,4-dihydropyridine-3,5-dicarboxylate ethyl acetate hemisolvate
;
_chemical_name_systematic
;
3-(Benzotriazol-1-yl)-5-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-
1,4-dihydropyridine-3,5-dicarboxylate ethyl acetate hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.162(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2988(13)
_cell_length_b                   17.092(2)
_cell_length_c                   14.2211(17)
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.9
_cell_volume                     2503.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22057
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       0.0196(16)
_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   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                4048
_reflns_number_total             5438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2025.cif
_cod_data_source_block           I
_cod_original_cell_volume        2503.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210215
_cod_database_fobs_code          2210215