Amycolachromones A–F, Isolated from a Streptomycin-Resistant Strain of the Deep-Sea Marine Actinomycete Amycolatopsis sp. WP1
Chen, Jianwei; Chen, Jun; Wang, Siqi; Bao, Xiaoze; Li, Songwei; Wei, Bin; Zhang, Huawei; Wang, Hong; Marine Drugs 20 (2022) 162–; doi:10.3390/md20030162

data_1566566
_publ_section_title
;
 Amycolachromones A--F, Isolated from a Streptomycin-Resistant Strain of
 the Deep-Sea Marine Actinomycete Amycolatopsis sp. WP1
;
_journal_issue                   3
_journal_name_full               'Marine Drugs'
_journal_page_first              162
_journal_paper_doi               10.3390/md20030162
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C16 H16 O8, C H4 O, H2 O'
_chemical_formula_sum            'C17 H22 O10'
_chemical_formula_weight         386.34
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7760(3)
_cell_length_b                   8.6993(4)
_cell_length_c                   26.8196(11)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    296.3(3)
_cell_measurement_theta_max      26.3040
_cell_measurement_theta_min      3.8090
_cell_volume                     1814.23(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.3(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0395
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -12.00   86.00   1.0000    3.9850
omega____ theta____ kappa____ phi______ frames
    -       16.5111   77.0000 -180.0000 98

  2 omega  -46.00   52.00   1.0000    3.9850
omega____ theta____ kappa____ phi______ frames
    -      -17.6049   77.0000 -150.0000 98

  3 omega  -46.00   52.00   1.0000    3.9850
omega____ theta____ kappa____ phi______ frames
    -      -17.6049   77.0000  120.0000 98

  4 omega  -30.00   16.00   1.0000    3.9850
omega____ theta____ kappa____ phi______ frames
    -       16.5111  110.0000  -51.0000 46

  5 omega   -2.00   39.00   1.0000    3.9850
omega____ theta____ kappa____ phi______ frames
    -       16.5111   57.0000    0.0000 41

  6 omega  -86.00    1.00   1.0000    3.9850
omega____ theta____ kappa____ phi______ frames
    -      -17.6049  -57.0000   60.0000 87

  7 omega  -92.00  -34.00   1.0000    3.9850
omega____ theta____ kappa____ phi______ frames
    -      -17.6049 -179.0000  -90.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0131121000
_diffrn_orient_matrix_UB_12      0.0092714000
_diffrn_orient_matrix_UB_13      -0.0259906000
_diffrn_orient_matrix_UB_21      0.0882435000
_diffrn_orient_matrix_UB_22      0.0156634000
_diffrn_orient_matrix_UB_23      0.0043326000
_diffrn_orient_matrix_UB_31      0.0189312000
_diffrn_orient_matrix_UB_32      -0.0795202000
_diffrn_orient_matrix_UB_33      -0.0021781000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18496
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(4)
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.3390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3133
_reflns_number_total             3697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            exp_phem_6B1.cif
_cod_data_source_block           exp_phem_6b1
_cod_database_code               1566566
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.999
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O00A(H00Q,H00R)
2.b Ternary CH refined with riding coordinates:
 C00I(H00I), C00N(H00N)
2.c Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B)
2.d Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00O(H00O)
2.e Idealised Me refined as rotating group:
 C00P(H00C,H00D,H00E), C00Q(H00F,H00G,H00H), C00R(H00J,H00M,H00P)
2.f Idealised tetrahedral OH refined as rotating group:
 O002(H002), O003(H003), O006(H006), O009(H009)
;
_olex2_submission_special_instructions 'No special instructions were received'