Synthesis and crystal structure of 5-{(<i>E</i>)-[(1<i>H</i>-indol-3-ylformamido)-imino]-meth-yl}-2-meth-oxy-phenyl propane-1-sulfonate.
Mohamed-Ezzat, Reham A; Kariuki, Benson M.; Al-Ashmawy, Aisha A K; Srour, Aladdin M.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 310–313; doi:10.1107/S2056989025002087

data_2023422
_publ_section_title
;
 Synthesis and crystal structure of
 5-{(<i>E</i>)-[(1<i>H</i>-indol-3-ylformamido)-imino]-meth-yl}-2-meth-oxy-phenyl
 propane-1-sulfonate.
;
_journal_coeditor_code           JP2017
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              310
_journal_page_last               313
_journal_paper_doi               10.1107/S2056989025002087
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C20 H21 N3 O5 S'
_chemical_formula_moiety         'C20 H21 N3 O5 S'
_chemical_formula_sum            'C20 H21 N3 O5 S'
_chemical_formula_weight         415.46
_chemical_name_systematic
;
5-{(<i>E</i>)-[(1<i>H</i>-Indol-3-ylformamido)imino]methyl}-2-methoxyphenyl
propane-1-sulfonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2969(5)
_cell_length_b                   14.0662(7)
_cell_length_c                   15.1168(7)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.6400
_cell_measurement_theta_min      3.8590
_cell_volume                     1976.85(17)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5082
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16123
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.722
_diffrn_reflns_theta_min         3.633
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1389 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0461P)^2^+0.6044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3791
_reflns_number_total             4696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2017.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023422.cif.'
_cod_database_code               2023422
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              88235
_shelx_res_checksum              64307