Crystal structure of triethyl 2-(5-nitro-2<i>H</i>-indazol-2-yl)propane-1,2,3-tricarboxylate
Boulhaoua, Mohammed; Benchidmi, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o780–o781; doi:10.1107/S2056989015017235

data_2241091
_publ_section_title
;
 Crystal structure of triethyl
 2-(5-nitro-2<i>H</i>-indazol-2-yl)propane-1,2,3-tricarboxylate
;
_journal_coeditor_code           IS5422
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o780
_journal_page_last               o781
_journal_paper_doi               10.1107/S2056989015017235
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H23 N3 O8'
_chemical_formula_moiety         'C19 H23 N3 O8'
_chemical_formula_sum            'C19 H23 N3 O8'
_chemical_formula_weight         421.40
_chemical_name_systematic
;
Triethyl
2-(5-nitro-2<i>H</i>-indazol-2-yl)propane-1,2,3-tricarboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.6030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4555(4)
_cell_length_b                   18.6185(6)
_cell_length_c                   8.5258(3)
_cell_measurement_reflns_used    4233
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      2.690
_cell_volume                     2066.90(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2009)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2009)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2009)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \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  0.0314
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            36533
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.690
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4233
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.8225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                3523
_reflns_number_total             4233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5422sup1.cif
_cod_data_source_block           I
_cod_database_code               2241091
_cod_database_fobs_code          2241091
_shelx_hkl_checksum              48440
_shelx_res_checksum              20503
_shelxl_version_number           .2013