Methyl 2-methyl-4-(oxiran-2-ylmethoxy)-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide
Ahmad, Matloob; Siddiqui, Hamid Latif; Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; Weaver, George W.; Acta Crystallographica Section E 66 (2010) o333–; doi:10.1107/S1600536810000668

data_2224863
_publ_section_title
;
 Methyl
 2-methyl-4-(oxiran-2-ylmethoxy)-2<i>H</i>-1,2-benzothiazine-3-carboxylate
 1,1-dioxide
;
_journal_coeditor_code           BT5151
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o333
_journal_paper_doi               10.1107/S1600536810000668
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H15 N O6 S'
_chemical_formula_moiety         'C14 H15 N O6 S'
_chemical_formula_sum            'C14 H15 N O6 S'
_chemical_formula_weight         325.33
_chemical_name_systematic
;
Methyl
2-methyl-4-(oxiran-2-ylmethoxy)-2<i>H</i>-1,2-benzothiazine-3-carboxylate
1,1-dioxide
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5250(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2007(3)
_cell_length_b                   12.8435(6)
_cell_length_c                   15.7820(7)
_cell_measurement_reflns_used    4610
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.43
_cell_measurement_theta_min      2.60
_cell_volume                     1450.10(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11439
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.67
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,  2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                3651
_reflns_number_total             4516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5151.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224863
_cod_database_fobs_code          2224863