Ethyl 2-(6-nitro-1<i>H</i>-indazol-1-yl)acetate
Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170432–; doi:10.1107/S2414314617004321

data_1545647
_publ_section_title
;
 Ethyl 2-(6-nitro-1<i>H</i>-indazol-1-yl)acetate
;
_journal_coeditor_code           HB4127
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170432
_journal_paper_doi               10.1107/S2414314617004321
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C11 H11 N3 O4'
_chemical_formula_moiety         'C11 H11 N3 O4'
_chemical_formula_sum            'C11 H11 N3 O4'
_chemical_formula_weight         249.23
_chemical_name_systematic
;
Ethyl 2-(6-nitro-1<i>H</i>-indazol-1-yl)acetate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.7720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6867(6)
_cell_length_b                   21.7492(10)
_cell_length_c                   8.1393(4)
_cell_measurement_reflns_used    9337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1248
_cell_measurement_theta_min      2.4669
_cell_volume                     2245.64(18)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43057
_diffrn_reflns_theta_full        29.200
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         1.605
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.293
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+1.0750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                5118
_reflns_number_total             6063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4127sup1.cif
_cod_data_source_block           I
_cod_database_code               1545647
_cod_database_fobs_code          1545647
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              38533
_shelx_res_checksum              70788