Stachybotrysin, an Osteoclast Differentiation Inhibitor from the Marine-Derived Fungus Stachybotrys sp. KCB13F013.
Kim, Jong Won; Ko, Sung-Kyun; Kim, Hye-Min; Kim, Gun-Hee; Son, Sangkeun; Kim, Gil Soo; Hwang, Gwi Ja; Jeon, Eun Soo; Shin, Kee-Sun; Ryoo, In-Ja; Hong, Young-Soo; Oh, Hyuncheol; Lee, Kyung Ho; Soung, Nak-Kyun; Hashizume, Daisuke; Nogawa, Toshihiko; Takahashi, Shunji; Kim, Bo Yeon; Osada, Hiroyuki; Jang, Jae-Hyuk; Ahn, Jong Seog; Journal of natural products 79 (2016) 2703–2708; doi:10.1021/acs.jnatprod.6b00641

data_1553302
_publ_section_title
;
 Stachybotrysin, an Osteoclast Differentiation Inhibitor from the
 Marine-Derived Fungus Stachybotrys sp. KCB13F013.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2703
_journal_page_last               2708
_journal_paper_doi               10.1021/acs.jnatprod.6b00641
_journal_volume                  79
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H36 O5, 2(H2 O)'
_chemical_formula_sum            'C26 H40 O7'
_chemical_formula_weight         464.58
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.8400(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.09710(18)
_cell_length_b                   6.95501(13)
_cell_length_c                   18.0231(3)
_cell_measurement_reflns_used    27813
_cell_measurement_temperature    90
_cell_measurement_theta_max      68.285
_cell_measurement_theta_min      4.460
_cell_volume                     1243.10(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    SV
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Raxis-Rapid'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30809
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.156
_diffrn_reflns_theta_min         4.459
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Numabs
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       pillar
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1475 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.3836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.893
_reflns_Friedel_fraction_max     0.893
_reflns_number_gt                3874
_reflns_number_total             4312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np6b00641_si_001.cif
_cod_data_source_block           13emf013-244-3-3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1553302
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              9144
_shelx_hkl_checksum              98464