2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid and -benzamide: structural characterization of two precursors for antitubercular benzothiazinones
Richter, Adrian; Goddard, Richard; Schlegel, Tom; Imming, Peter; Seidel, Rüdiger W.; Acta Crystallographica Section E 77 (2021) 142–147; doi:10.1107/S2056989021000517

data_2243727
_publ_section_title
;
 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid and -benzamide:
 structural characterization of two precursors for antitubercular
 benzothiazinones
;
_journal_coeditor_code           TX2035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              142
_journal_page_last               147
_journal_paper_doi               10.1107/S2056989021000517
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C8 H3 Cl F3 N O4'
_chemical_formula_moiety         'C8 H3 Cl F3 N O4'
_chemical_formula_sum            'C8 H3 Cl F3 N O4'
_chemical_formula_weight         269.56
_chemical_name_systematic
;
2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid
;
_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     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.51(3)
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_cell_length_b                   7.8993(16)
_cell_length_c                   13.044(3)
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_data_collection
;
<i>P11 Crystallography Control</i> (Meents <i>et al.</i>,  2013)
;
_computing_data_reduction
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_measurement_device_type
;
P11 beamline at Petra III with Pilatus 6M detector (Kraft <i>et al.</i>,
2009)
;
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         26.900
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_diffrn_source                   synchrotron
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_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0446P)^2^+0.2681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               2243727
_cod_database_fobs_code          2243727
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