Meloxicam hydrochloride
Flores Manuel, Fermin; Sosa Rivadeneyra, Martha; Bernès, Sylvain; IUCrData 8 (2023) x230202–; doi:10.1107/S241431462300202X

data_1568658
_publ_section_title
;
 Meloxicam hydrochloride
;
_journal_coeditor_code           BX4023
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x230202
_journal_paper_doi               10.1107/S241431462300202X
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C14 H14 N3 O4 S2 +, Cl -'
_chemical_formula_moiety         'C14 H14 N3 O4 S2 +, Cl -'
_chemical_formula_sum            'C14 H14 Cl N3 O4 S2'
_chemical_formula_weight         387.85
_chemical_name_common
;
Meloxicam hydrochloride or
4-Hydroxy-2-methyl-<i>N</i>-(5-methyl-1,3-thiazolium-2-yl)-2<i>H</i>-1,2-\
benzothiazine-3-carboxamide 1,1-dioxide chloride
;
_chemical_name_systematic
'2-(4-Hydroxy-2-methyl-1,1-dioxo-1,2-benzothiazine-3-amido)-5-methyl-1,3-thiazol-3-ium chloride'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.430(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3380(6)
_cell_length_b                   10.7346(5)
_cell_length_c                   14.5503(10)
_cell_measurement_reflns_used    19546
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.17
_cell_volume                     1670.05(17)
_computing_cell_refinement
;
X-AREA 1.88 (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-AREA 1.88 (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-AREA 1.88 (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
PublCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40949
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         21.497
_diffrn_reflns_theta_min         2.168
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.55
_diffrn_source_power             0.03575
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
X-AREA 1.88 (Stoe & Cie, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                2285
_reflns_number_total             3902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568658
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              51017
_shelx_res_checksum              25622