Diethyl 2,2′-[({2-chloro-5-[(2-ethoxy-2-oxoethyl)(2-methylindolin-1-yl)carbamoyl]phenyl}sulfonyl)azanediyl]diacetate
Ramli, Youssef; Al Garadi, Wedad; El Hafi, Mohamed; Lhoussaine, Elghayati; Essassi, El Mokhtar; Alsubari, Abdulsalam; Mague, Joel T.; IUCrData 8 (2023) x230699–; doi:10.1107/S2414314623006995

data_1569734
_publ_section_title
;
 Diethyl
 2,2&#x2032;-[({2-chloro-5-[(2-ethoxy-2-oxoethyl)(2-methylindolin-1-yl)carbamoyl]phenyl}sulfonyl)azanediyl]diacetate
;
_journal_coeditor_code           TK4094
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x230699
_journal_paper_doi               10.1107/S2414314623006995
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C28 H34 Cl N3 O9 S'
_chemical_formula_moiety         'C28 H34 Cl N3 O9 S'
_chemical_formula_sum            'C28 H34 Cl N3 O9 S'
_chemical_formula_weight         624.09
_chemical_name_systematic
;Diethyl
2,2'-[({2-chloro-5-[(2-ethoxy-2-oxoethyl)(2-methylindolin-1-yl)carbamoyl]phenyl}sulfonyl)azanediyl]diacetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.491(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.683(2)
_cell_length_b                   11.347(2)
_cell_length_c                   13.203(3)
_cell_measurement_reflns_used    8512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.536
_cell_measurement_theta_min      2.416
_cell_volume                     1526.5(5)
_computing_cell_refinement
;
SAINT  (Bruker, 2020)
;
_computing_data_collection
;
APEX3 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT  (Bruker, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26691
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_min         1.617
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.447
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2312 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0951P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                5986
_reflns_number_total             7798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4094.cif
_cod_data_source_block           I
_cod_original_cell_volume        1526.4(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1569734
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              90589
_shelx_res_checksum              50145