Methyl 4-hydroxy-1,1-dioxo-2-(2-phenylethyl)-2<i>H</i>-1λ^6^,2-benzothiazine-3-carboxylate
Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Danish, Muhammad; Holman, K. Travis; Acta Crystallographica Section E 67 (2011) o3445–; doi:10.1107/S160053681104966X

data_2232739
_publ_section_title
;
 Methyl
 4-hydroxy-1,1-dioxo-2-(2-phenylethyl)-2<i>H</i>-1\l^6^,2-benzothiazine-3-carboxylate
;
_journal_coeditor_code           HB6520
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3445
_journal_paper_doi               10.1107/S160053681104966X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H17 N O5 S'
_chemical_formula_moiety         'C18 H17 N O5 S'
_chemical_formula_sum            'C18 H17 N O5 S'
_chemical_formula_weight         359.39
_chemical_name_systematic
'Methyl 4-hydroxy-1,1-dioxo-2-(2-phenylethyl)-2<i>H</i>-1\l^6^,2-benzothiazine-3-carboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.441(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.018(2)
_cell_length_b                   19.026(4)
_cell_length_c                   10.193(2)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.34
_cell_volume                     1677.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
X-SEED (Barbour, 2001), WinGX (Farrugia, 1999) and PLATON (Spek,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
'Bruker SMART 1K diffractometer with a Bruker APEXII CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0944
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19773
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0449P)^2^+0.2677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2735
_reflns_number_total             4066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6520.cif
_cod_data_source_block           I
_cod_original_cell_volume        1677.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232739
_cod_database_fobs_code          2232739