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_7241629
_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 H68 O11'
_chemical_formula_weight         737.92
_chemical_name_systematic        NIGERICIN
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0282(3)
_cell_length_b                   14.4640(4)
_cell_length_c                   24.0974(8)
_cell_measurement_temperature    100(2)
_cell_volume                     4192.4(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            89823
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1604
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: HEXANE'
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 4237 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0771P)^2^+0.5108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9777
_reflns_number_total             10077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05137c2.cif
_cod_data_source_block           DASNCC29
_cod_database_code               7241629
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26416