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_1566564
_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         '0.08(C16 H16 O8)'
_chemical_formula_sum            'C1.21 H1.21 O0.6'
_chemical_formula_weight         25.38
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            53
_cell_length_a                   7.7760(3)
_cell_length_b                   8.6993(4)
_cell_length_c                   26.8196(11)
_cell_measurement_temperature    571(2)
_cell_volume                     1814.23(13)
_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_temperature      571.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.038
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             704
_refine_diff_density_max         3.720
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.283
_refine_ls_abs_structure_details
;
 Flack x determined using 1062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.602
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.602
_refine_ls_R_factor_all          0.2213
_refine_ls_R_factor_gt           0.2096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5221
_refine_ls_wR_factor_ref         0.5358
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3067
_reflns_number_total             3568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            temp_2.cif
_cod_data_source_block           temp_2
_cod_original_formula_sum        'C1.21 H1.21 O0.60'
_cod_database_code               1566564
_shelx_shelxl_version_number     2014/7
_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
2.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00M(H00M)
2.d Idealised Me refined as rotating group:
 C00P(H00C,H00D,H00E), C00Q(H00F,H00G,H00H)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002), O003(H003), O006(H006)
;
_shelx_res_checksum              1864
_shelx_hkl_checksum              28226
_olex2_submission_special_instructions 'No special instructions were received'