The Landscape of Lankacidin Biomimetic Synthesis: Structural Revisions and Biogenetic Implications.
Zheng, Kuan; Shen, Defeng; Zhang, Bingbing; Hong, Ran; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c01930

data_4038905
_publ_section_title
;
 The Landscape of Lankacidin Biomimetic Synthesis: Structural Revisions
 and Biogenetic Implications.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01930
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H35 N O7'
_chemical_formula_sum            'C25 H35 N O7'
_chemical_formula_weight         461.54
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.9080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9385(2)
_cell_length_b                   11.2966(4)
_cell_length_c                   16.5485(6)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      2.68
_cell_volume                     1294.08(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18500
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.498
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    0.707
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6072
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 1606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0641P)^2^+0.0556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                3984
_reflns_number_total             4677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01930_si_001.cif
_cod_data_source_block           t_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4038905
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              9822
_shelx_hkl_checksum              72154