Peniphenones A-D from the Mangrove Fungus Penicillium dipodomyicola HN4-3A as Inhibitors of Mycobacterium tuberculosis Phosphatase MptpB.
Li, Hanxiang; Jiang, Jieyi; Liu, Zhaoming; Lin, Shaoe; Xia, Guoping; Xia, Xuekui; Ding, Bo; He, Lei; Lu, Yongjun; She, Zhigang; Journal of natural products 77 (2014) 800–806; doi:10.1021/np400880w

data_1514178
_publ_section_title
;
 Peniphenones A-D from the Mangrove Fungus Penicillium dipodomyicola
 HN4-3A as Inhibitors of Mycobacterium tuberculosis Phosphatase MptpB.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              800
_journal_page_last               806
_journal_paper_doi               10.1021/np400880w
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C19 H24 O5'
_chemical_formula_weight         332.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.603(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.945(4)
_cell_length_b                   15.450(3)
_cell_length_c                   10.384(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3421.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20564
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.5625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                3971
_reflns_number_total             7496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np400880w_si_002.cif
_cod_data_source_block           peniphenone_A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1514176--1514179.cif.
;
_cod_original_cell_volume        3422.0(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514178