Approach to nigericin derivatives and their therapeutic potential
Sahu, Amit Kumar; Said, Madhukar S.; Hingamire, Tejashri; Gaur, Megha; Khan, Abujunaid; Shanmugam, Dhanasekaran; Barvkar, Vitthal T.; Dharne, Mahesh S.; Bharde, Atul A.; Dastager, Syed G.; RSC Advances 10 (2020) 43085–43091; doi:10.1039/D0RA05137C

data_7241628
_publ_section_title
;
 Approach to nigericin derivatives and their therapeutic potential
;
_journal_issue                   70
_journal_name_full               'RSC Advances'
_journal_page_first              43085
_journal_page_last               43091
_journal_paper_doi               10.1039/D0RA05137C
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Streptomyces sp. DASNCL29'
_chemical_formula_moiety         C40H68O11
_chemical_formula_sum            'C40 H66 O11'
_chemical_formula_weight         722.92
_chemical_name_systematic        Nigericin
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4690(8)
_cell_length_b                   8.4950(5)
_cell_length_c                   16.6496(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1993.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            109997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.128
_diffrn_reflns_theta_min         2.117
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             788
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM:METHANOL'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 4236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         11702
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0465P)^2^+0.5841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10305
_reflns_number_total             11702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05137c2.cif
_cod_data_source_block           DKS29
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7241628
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4139