Albofungin and chloroalbofungin: antibiotic crystals with 2D but not 3D isostructurality
Ye, Wenkang; She, Weiyi; Sung, Herman H.-Y.; Qian, Peiyuan; Williams, Ian D.; Acta Crystallographica Section C 76 (2020) 1100–1107; doi:10.1107/S2053229620015041

data_2022283
_publ_section_title
;
 Albofungin and chloroalbofungin: antibiotic crystals with 2D but not 3D
 isostructurality
;
_journal_coeditor_code           JX3059
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1100
_journal_page_last               1107
_journal_paper_doi               10.1107/S2053229620015041
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C27 H24 N2 O9'
_chemical_formula_moiety         'C27 H24 N2 O9'
_chemical_formula_sum            'C27 H24 N2 O9'
_chemical_formula_weight         520.50
_chemical_name_systematic
(1<i>S</i>,4<i>R</i>,8a<i>R</i>)-13-Amino-1,15,16-trihydroxy-4-methoxy-12-methyl-3,4,8a,13-tetrahydro-1<i>H</i>-xantheno[4',3',2':4,5][1,3]benzodioxino[7,6-<i>g</i>]isoquinoline-14,17(2<i>H</i>,9<i>H</i>)-dione
_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_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5302(4)
_cell_length_b                   4.61010(10)
_cell_length_c                   19.3371(6)
_cell_measurement_reflns_used    8987
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      74.23
_cell_measurement_theta_min      3.62
_cell_volume                     1172.33(6)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      212.97
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.9927
_diffrn_measured_fraction_theta_max 0.9927
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX3 CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46473
_diffrn_reflns_theta_full        74.6242
_diffrn_reflns_theta_max         74.62
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4744
_exptl_crystal_description       block
_exptl_crystal_F_000             546.0337
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.1593
_refine_diff_density_min         -0.1282
_refine_ls_abs_structure_details
;
Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0723
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0723
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                4555
_reflns_number_total             4781
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jx3059sup1.cif
_cod_data_source_block           ye2_213K
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022283
_cod_database_fobs_code          2022283