Four oxoindole-linked α-alkoxy-β-amino acid derivatives
Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Rajasekaran, Tamilselvan; Reddy, Basi Venkata Subba; Acta Crystallographica Section C 71 (2015) 322–329; doi:10.1107/S2053229615005604

data_2019913
_publ_section_title
;
 Four oxoindole-linked \a-alkoxy-\b-amino acid derivatives
;
_journal_coeditor_code           LG3161
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              322
_journal_page_last               329
_journal_paper_doi               10.1107/S2053229615005604
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H28 N2 O6'
_chemical_formula_moiety         'C24 H28 N2 O6'
_chemical_formula_sum            'C24 H28 N2 O6'
_chemical_formula_weight         440.48
_chemical_name_systematic
'Methyl 2-{3-[(<i>tert</i>-butoxycarbonyl)amino]-1-methyl-2-oxoindolin-3-yl}-2-methoxy-2-phenylacetate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7030(13)
_cell_length_b                   8.0515(6)
_cell_length_c                   17.0919(13)
_cell_measurement_reflns_used    5688
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.38
_cell_volume                     2298.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23155
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.244
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details
;
Flack <i>x</i> parameter determined using 1729 quotients
[(I+)-(I-)]/[(I+)+(I-)] (Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.6(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0598P)^2^+1.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                4489
_reflns_number_total             4626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3161sup1.cif
_cod_data_source_block           I
_cod_database_code               2019913
_cod_database_fobs_code          2019913
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              30685
_shelx_res_checksum              2175