Vinaya,; Yakuth, Syida A.; Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Basavaraju, Yeriyur B.; Parkin, Sean; Acta Crystallographica, Section E: Crystallographic Communications 80 (2024) 1354–1358; doi:10.1107/S205698902401140X

data_1573321
_journal_coeditor_code           NX2016
_journal_issue                   12
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              1354
_journal_page_last               1358
_journal_paper_doi               10.1107/S205698902401140X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C10 H9 N3 O5 S'
_chemical_formula_moiety         'C10 H9 N3 O5 S'
_chemical_formula_sum            'C10 H9 N3 O5 S'
_chemical_formula_weight         283.26
_chemical_name_systematic
;
5-Methyl-1<i>H</i>-pyrazol-3-yl 4-nitrobenzenesulfonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                68.3400(10)
_cell_angle_beta                 81.516(2)
_cell_angle_gamma                76.435(2)
_cell_formula_units_Z            4
_cell_length_a                   7.0823(3)
_cell_length_b                   11.7865(6)
_cell_length_c                   15.8999(8)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.71
_cell_volume                     1196.39(10)
_computing_cell_refinement
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_collection
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_reduction
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_molecular_graphics
;
<i>XP</i> in <i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         1.896
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            'pale orange-brown'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       'solvent-rounded block'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0199P)^2^+0.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                4902
_reflns_number_total             5472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2016.cif
_cod_data_source_block           I
_cod_database_code               1573321
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              51238
_shelx_res_checksum              23545