Ethyl 6-amino-8-(4-chlorophenyl)-9-nitro-2,3,4,8-tetrahydropyrido[2,1-<i>b</i>][1,3]thiazine-7-carboxylate
Zhang, Na; Zhang, Xian; Li, Dongmei; Acta Crystallographica Section E 67 (2011) o2352–; doi:10.1107/S1600536811032193

data_2231445
_publ_section_title
;
 Ethyl
 6-amino-8-(4-chlorophenyl)-9-nitro-2,3,4,8-tetrahydropyrido[2,1-<i>b</i>][1,3]thiazine-7-carboxylate
;
_journal_coeditor_code           BX2362
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2352
_journal_paper_doi               10.1107/S1600536811032193
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H18 Cl N3 O4 S'
_chemical_formula_moiety         'C17 H18 Cl N3 O4 S'
_chemical_formula_sum            'C17 H18 Cl N3 O4 S'
_chemical_formula_weight         395.85
_chemical_name_systematic
;
Ethyl 6-amino-8-(4-chlorophenyl)-9-nitro-2,3,4,8-
tetrahydropyrido[2,1-<i>b</i>][1,3]thiazine-7-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.970(8)
_cell_angle_beta                 103.252(8)
_cell_angle_gamma                99.663(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6376(8)
_cell_length_b                   9.9719(8)
_cell_length_c                   12.0616(11)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.37
_cell_volume                     907.87(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7457
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0499P)^2^+0.3496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                2856
_reflns_number_total             3692
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2362.cif
_cod_data_source_block           I
_cod_original_cell_volume        907.88(16)
_cod_database_code               2231445
_cod_database_fobs_code          2231445