Antroxazole A, an oxazole-containing chamigrane dimer from the fungus Antrodiella albocinnamomea with immunosuppressive activity
He, Juan; Yu, Wei-Wei; Isaka, Masahiko; Cox, Russell J.; Liu, Ji-Kai; Feng, Tao; Organic & Biomolecular Chemistry  (2022) –; doi:10.1039/D2OB01443B

data_7158861
_publ_section_title
;
 Antroxazole A, an oxazole-containing chamigrane dimer from the fungus
 Antrodiella albocinnamomea with immunosuppressive activity
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01443B
_journal_year                    2022
_chemical_formula_sum            'C28 H35 N O6'
_chemical_formula_weight         481.57
_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-2017/1
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.325(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3881(4)
_cell_length_b                   11.9470(7)
_cell_length_c                   15.7014(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1185.68(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.220
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    0.765
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1808 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0410
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4246
_reflns_number_total             4663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob01443b2.cif
_cod_data_source_block           lya64_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7158861
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              77501
_shelx_hkl_checksum              81449