Methyl 5'-acetyl-2'-amino-6'-methyl-2-oxospiro[indoline-3,4'-4<i>H</i>-pyran]-3'-carboxylate
Shishkina, Svetlana V.; Shishkin, Oleg V.; Redkin, Ruslan Gr.; Shemchuk, Leonid A.; Chernykh, Valentin P.; Acta Crystallographica Section E 63 (2007) o3193–o3193; doi:10.1107/S1600536807027547

data_2214287
_publ_section_title
;Methyl
 5'-acetyl-2'-amino-6'-methyl-2-oxospiro[indoline-3,4'-4<i>H</i>-pyran]-3'-carboxylate
;
_journal_coeditor_code           KP2112
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3193
_journal_page_last               o3193
_journal_paper_doi               10.1107/S1600536807027547
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 N2 O5'
_chemical_formula_moiety         'C18 H18 N2 O5'
_chemical_formula_sum            'C18 H18 N2 O5'
_chemical_formula_weight         342.34
_chemical_name_systematic
;Methyl
5'-acetyl-2'-amino-6'-methyl-2-oxospiro[indoline-3,4'-4H-pyran]-3'-carboxylate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.818(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.5506(9)
_cell_length_b                   10.6729(4)
_cell_length_c                   15.8285(7)
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     3485.5(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (or SHELXTL-Plus?)'
_computing_structure_solution    'SHELXTL (or SHELXTL-Plus?)(Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       \w
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.047
_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^)+(0.0851P)^2^+1.3474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.131
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                2240
_reflns_number_total             3018
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2112.cif
_cod_data_source_block           I
_cod_original_cell_volume        3485.5(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214287
_cod_database_fobs_code          2214287