Macozinone: revised synthesis and crystal structure of a promising new drug for treating drug-sensitive and drug-resistant tuberculosis
Zhang, Gang; Aldrich, Courtney C.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619009185

data_2021712
_publ_section_title
;
 Macozinone: revised synthesis and crystal structure of a promising new
 drug for treating drug-sensitive and drug-resistant tuberculosis
;
_journal_coeditor_code           YO3065
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009185
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C20 H23 F3 N4 O3 S'
_chemical_formula_moiety         'C20 H23 F3 N4 O3 S'
_chemical_formula_sum            'C20 H23 F3 N4 O3 S'
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_chemical_name_systematic
{2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4<i>H</i>-1,3-benzothiazin-4-one
_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   geom
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_measurement_temperature    205
_cell_measurement_theta_max      27.666
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_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
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SAINT (Bruker, 2013)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
;
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SHELXT (Sheldrick, 2015a)
;
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_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         27.712
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;
(SADABS; Bruker, 2014/3)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+1.0593P] where P=(Fo^2^+2Fc^2^)/3'
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