Three novel benzothiazine-fused triazoles as potential centrally acting muscle relaxants
Ravikumar, Krishnan; Sridhar, Balasubramanian; Hariharakrishnan, Venkatasubramanian; Singh, Awadesh Narain; Acta Crystallographica Section C 68 (2012) o475–o480; doi:10.1107/S0108270112040759

data_2018657
_publ_section_title
;
 Three novel benzothiazine-fused triazoles as potential centrally acting
 muscle relaxants
;
_journal_coeditor_code           SF3180
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o475
_journal_page_last               o480
_journal_paper_doi               10.1107/S0108270112040759
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H17 N3 O4 S'
_chemical_formula_moiety         'C20 H17 N3 O4 S'
_chemical_formula_sum            'C20 H17 N3 O4 S'
_chemical_formula_weight         395.43
_chemical_name_systematic
;
Ethyl 3-oxo-2-(1-oxo-1<i>H</i>,4<i>H</i>-1,2,4-triazolo[3,4-
<i>c</i>][1,4]benzothiazin-2-yl)-3-phenylpropanoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.601(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6533(14)
_cell_length_b                   12.7279(13)
_cell_length_c                   22.2927(19)
_cell_measurement_reflns_used    8703
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.21
_cell_volume                     3807.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0585P)^2^+5.1188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                2804
_reflns_number_total             3355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3180.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2018657
_cod_database_fobs_code          2018657