Amenamevir by Ugi-4CR
Li, Xin; Zarganes-Tzitzikas, Tryfon; Kurpiewska, Katarzyna; Dömling, Alexander; Green Chemistry 25 (2023) 1322–1325; doi:10.1039/D2GC04869H

data_7246230
_publ_section_title
;
 Amenamevir by Ugi-4CR
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              1322
_journal_page_last               1325
_journal_paper_doi               10.1039/D2GC04869H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C24 H26 N4 O5 S'
_chemical_formula_sum            'C24 H26 N4 O5 S'
_chemical_formula_weight         482.55
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-18T23:37:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-10-18 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.936(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6089(3)
_cell_length_b                   13.7807(2)
_cell_length_c                   17.8230(3)
_cell_measurement_reflns_used    20553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5710
_cell_measurement_theta_min      3.9360
_cell_volume                     4712.08(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30800
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.464
_diffrn_reflns_theta_min         3.95
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+9.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0
_reflns_number_gt                4603
_reflns_number_total             5123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2gc04869h2.cif
_cod_data_source_block           tz4_1_auto
_cod_depositor_comments
'Adding full bibliography for 7246229--7246230.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7246230
_cell_oxdiff_length_a            19.6024(4)
_cell_oxdiff_length_b            13.7855(2)
_cell_oxdiff_length_c            17.8259(2)
_cell_oxdiff_angle_alpha         90.0234(13)
_cell_oxdiff_angle_beta          101.9838(15)
_cell_oxdiff_angle_gamma         89.9833(16)
_cell_oxdiff_volume              4712.06(14)
_cell_oxdiff_measurement_reflns_used 21794
_oxdiff_exptl_absorpt_empirical_full_min 0.570
_oxdiff_exptl_absorpt_empirical_full_max 1.640
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_shelxl_version_number     2018/3