<i>tert</i>-Butyl (2<i>S</i>,3<i>R</i>,4<i>R</i>)-7'-bromo-4-methyl-2',5-dioxo-4,5-dihydro-3<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate
Meng, Chen-Hong; Xia, Ai-Bao; IUCrData 2 (2017) x170412–; doi:10.1107/S2414314617004126

data_1545651
_publ_section_title
;
 <i>tert</i>-Butyl
 (2<i>S</i>,3<i>R</i>,4<i>R</i>)-7'-bromo-4-methyl-2',5-dioxo-4,5-dihydro-3<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate
;
_journal_coeditor_code           XU4024
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170412
_journal_paper_doi               10.1107/S2414314617004126
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C17 H18 Br N O5'
_chemical_formula_moiety         'C17 H18 Br N O5'
_chemical_formula_sum            'C17 H18 Br N O5'
_chemical_formula_weight         396.23
_chemical_name_systematic
'<i>tert</i>-Butyl (2<i>S</i>,3<i>R</i>,4<i>R</i>)-7'-bromo-4-methyl-2',5-dioxo-4,5-dihydro-3<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7040(18)
_cell_length_b                   9.325(2)
_cell_length_c                   25.540(6)
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      2.70
_cell_volume                     1834.8(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15033
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         2.325
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.409
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 776 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.045(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.3907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                2395
_reflns_number_total             4233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4024sup1.cif
_cod_data_source_block           I
_cod_database_code               1545651
_cod_database_fobs_code          1545651
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.728
_shelx_hkl_checksum              13519
_shelx_res_checksum              20367