(<i>R</i>,<i>S</i>)-2'-Amino-6'-methyl-2,5',5'-trioxo-6'<i>H</i>-spiro[indoline-3,4'-pyrano[3,2-<i>c</i>][2,1]benzothiazine]-3'-carbonitrile dimethylformamide monosolvate
Shishkina, Svitlana V.; Ukrainets, Igor V.; Petrushova, Lidiya A.; Acta Crystallographica Section E 70 (2014) o786–o787; doi:10.1107/S1600536814013634

data_2239662
_publ_section_title
;
 (<i>R</i>,<i>S</i>)-2'-Amino-6'-methyl-2,5',5'-trioxo-6'<i>H</i>-spiro[indoline-3,4'-pyrano[3,2-<i>c</i>][2,1]benzothiazine]-3'-carbonitrile
 dimethylformamide monosolvate
;
_journal_coeditor_code           KP2471
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o786
_journal_page_last               o787
_journal_paper_doi               10.1107/S1600536814013634
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H14 N4 O4 S, C3 H7 N O'
_chemical_formula_moiety         'C20 H14 N4 O4 S, C3 H7 N O'
_chemical_formula_sum            'C23 H21 N5 O5 S'
_chemical_formula_weight         479.51
_chemical_melting_point_gt       437
_chemical_melting_point_lt       439
_chemical_name_systematic
;(<i>R</i>,<i>S</i>)-2'-Amino-6'-methyl-2,5',5'-trioxo-6'<i>H</i>-spiro[indoline-3,4'-pyrano[3,2-<i>c</i>][2,1]benzothiazine]-3'-carbonitrile
dimethylformamide monosolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2493(12)
_cell_length_b                   9.6046(5)
_cell_length_c                   27.7664(17)
_cell_measurement_reflns_used    2361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      3.2
_cell_volume                     4600.1(5)
_computing_cell_refinement
;
CrysAlis RED (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis CCD (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2011)
;
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur"3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30060
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0717
_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^)+(0.0901P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                2147
_reflns_number_total             4049
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2471sup1.cf
_cod_data_source_block           I
_cod_database_code               2239662
_cod_database_fobs_code          2239662