Ethyl 2-(6-nitro-2<i>H</i>-indazol-2-yl)acetate
Rejouani, Fatima-Zahra; Mojahidi, Souad; Rakib, El Mostapha; Mdeghri Alaoui, Abdelouahed; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 1 (2016) x161074–; doi:10.1107/S2414314616010749

data_1543621
_publ_section_title
;
 Ethyl 2-(6-nitro-2<i>H</i>-indazol-2-yl)acetate
;
_journal_coeditor_code           TK4019
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161074
_journal_paper_doi               10.1107/S2414314616010749
_journal_volume                  1
_journal_year                    2016
_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_melting_point          338
_chemical_name_systematic
;
Ethyl 2-(6-nitro-2<i>H</i>-indazol-2-yl)acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 122.839(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   4.6312(4)
_cell_length_c                   19.0381(16)
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.572
_cell_measurement_theta_min      2.144
_cell_volume                     2356.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
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_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  0.0298
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25389
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2015b)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.8343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2517
_reflns_number_total             3324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4019sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2356.3(3)
_cod_database_code               1543621
_cod_database_fobs_code          1543621
_shelx_hkl_checksum              29924
_shelx_res_checksum              73001