Pallidopenillines: Polyketides from the Alga-Derived Fungus Penicillium thomii Maire KMM 4675
Sobolevskaya, Maria P.; Leshchenko, Elena V.; Hoai, Trinh P. T.; Denisenko, Vladimir A.; Dyshlovoy, Sergey A.; Kirichuk, Natalya N.; Khudyakova, Yuliya V.; Kim, Natalya Yu.; Berdyshev, Dmitrii V.; Pislyagin, Evgeny A.; Kuzmich, Aleksandra S.; Gerasimenko, Andrey V.; Popov, Roman S.; von Amsberg, Gunhild; Antonov, Alexandr S.; Afiyatullov, Shamil Sh.; Journal of Natural Products  (2016) –; doi:10.1021/acs.jnatprod.6b00624

data_1544688
_publ_section_title
;
 Pallidopenillines: Polyketides from the Alga-Derived Fungus Penicillium
 thomii Maire KMM 4675
;
_journal_name_full               'Journal of Natural Products'
_journal_paper_doi               10.1021/acs.jnatprod.6b00624
_journal_year                    2016
_chemical_formula_sum            'C15 H24 O4'
_chemical_formula_weight         268.34
_chemical_name_common            '\b-pallidopenillin A'
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.5940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1759(5)
_cell_length_b                   9.1998(3)
_cell_length_c                   18.1799(5)
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.94
_cell_measurement_theta_min      2.50
_cell_volume                     2913.34(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62800
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.086
_diffrn_reflns_theta_min         1.874
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
; 
 Flack x determined using 7653 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.1(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         19539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                18185
_reflns_number_total             19539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np6b00624_si_002.cif
_cod_data_source_block           II
_cod_database_code               1544688
_shelx_shelxl_version_number     2014/7