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_2022284
_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 H23 Cl N2 O9'
_chemical_formula_moiety         'C27 H23 Cl N2 O9'
_chemical_formula_sum            'C27 H23 Cl N2 O9'
_chemical_formula_weight         554.94
_chemical_name_systematic
(1<i>S</i>,4<i>R</i>,8a<i>R</i>)-13-Amino-11-chloro-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           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 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                 98.027(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.6637(9)
_cell_length_b                   4.52749(12)
_cell_length_c                   12.7049(3)
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4360
_cell_measurement_theta_min      3.5070
_cell_volume                     2316.11(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_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      100.0
_diffrn_detector_area_resol_mean 5.1788
_diffrn_measured_fraction_theta_full 0.9486
_diffrn_measured_fraction_theta_max 0.9486
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8597
_diffrn_reflns_theta_full        72.6177
_diffrn_reflns_theta_max         72.62
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO (Rigaku OD, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5913
_exptl_crystal_description       needle
_exptl_crystal_F_000             1157.5525
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.2467
_refine_diff_density_min         -0.1911
_refine_ls_abs_structure_details
;
Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.002(14)
_refine_ls_goodness_of_fit_ref   1.0170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0170
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0006
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                4010
_reflns_number_total             4376
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jx3059sup1.cif
_cod_data_source_block           ye18a_100K
_cod_original_cell_volume        2316.12(10)
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_database_code               2022284
_cod_database_fobs_code          2022284