Crystal structure of 3,5-dimethylphenyl 2-nitrobenzenesulfonate
Atanasova, Tsvetelina P.; Riley, Sean; Biros, Shannon M.; Staples, Richard J.; Ngassa, Felix N.; Acta Crystallographica Section E 71 (2015) 1045–1047; doi:10.1107/S2056989015015078

data_2241040
_publ_section_title
;
 Crystal structure of 3,5-dimethylphenyl 2-nitrobenzenesulfonate
;
_journal_coeditor_code           GK2639
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1045
_journal_page_last               1047
_journal_paper_doi               10.1107/S2056989015015078
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H13 N O5 S'
_chemical_formula_moiety         'C14 H13 N O5 S'
_chemical_formula_sum            'C14 H13 N O5 S'
_chemical_formula_weight         307.31
_chemical_name_systematic
;
3,5-Dimethylphenyl 2-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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
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_cell_length_b                   7.9991(5)
_cell_length_c                   12.0238(3)
_cell_measurement_reflns_used    8863
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.340
_cell_measurement_theta_min      3.784
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_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
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APEX2 (Bruker, 2013)
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_computing_data_reduction
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SAINT (Bruker, 2013)
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_computing_molecular_graphics
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CrystalMaker (Palmer, 2007)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         72.116
_diffrn_reflns_theta_min         3.784
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.339
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0559P)^2^+0.3536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
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_reflns_number_gt                2461
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2639sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        668.10(6)
_cod_database_code               2241040
_cod_database_fobs_code          2241040
_shelx_estimated_absorpt_t_min   0.463
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_shelx_hkl_checksum              17812
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