Synthesis of novel homoazanucleosides and their peptidyl analogs.
Salunke, Rahul Vilas; Mishra, Pawan Kumar; Sanghvi, Yogesh S.; Ramesh, Namakkal G.; Organic & biomolecular chemistry 18 (2020) 5639–5651; doi:10.1039/d0ob01046d

data_7157564
_publ_section_title
;
 Synthesis of novel homoazanucleosides and their peptidyl analogs.
;
_journal_issue                   29
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5639
_journal_page_last               5651
_journal_paper_doi               10.1039/d0ob01046d
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C46 H45 N6 O7 S2'
_chemical_formula_weight         858.00
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-06 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.295(9)
_cell_length_b                   11.374(8)
_cell_length_c                   36.37(3)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.8541
_cell_measurement_theta_min      2.1545
_cell_volume                     4259(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_av_unetI/netI     0.3052
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16630
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.273
_exptl_absorpt_coefficient_mu    0.185
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.3148
_refine_ls_R_factor_gt           0.1246
_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^)+(0.1691P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2737
_refine_ls_wR_factor_ref         0.3622
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                3740
_reflns_number_total             10134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob01046d3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7157564--7157565.cif.'
_cod_original_cell_volume        4258(6)
_cod_database_code               7157564
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              16883