Aphidicolin Chemistry of the Deep-Sea-Derived Fungus <i>Botryotinia fuckeliana</i> MCCC 3A00494.
Niu, Siwen; Xia, Jin-Mei; Li, Zengpeng; Yang, Long-He; Yi, Zhi-Wei; Xie, Chun-Lan; Peng, Guizhen; Luo, Zhu-Hua; Shao, Zongze; Yang, Xian-Wen; Journal of natural products 82 (2019) 2307–2331; doi:10.1021/acs.jnatprod.9b00705

data_1552611
_publ_section_title
;
 Aphidicolin Chemistry of the Deep-Sea-Derived Fungus <i>Botryotinia
 fuckeliana</i> MCCC 3A00494.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2307
_journal_page_last               2331
_journal_paper_doi               10.1021/acs.jnatprod.9b00705
_journal_volume                  82
_journal_year                    2019
_chemical_formula_moiety         'C20 H32 O5'
_chemical_formula_sum            'C20 H32 O5'
_chemical_formula_weight         352.47
_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'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7254(2)
_cell_length_b                   9.37661(18)
_cell_length_c                   22.1794(4)
_cell_measurement_reflns_used    13154
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      62.4360
_cell_measurement_theta_min      5.0980
_cell_volume                     1814.60(6)
_diffrn_ambient_temperature      181(2)
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0209
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21963
_diffrn_reflns_theta_full        62.3931
_diffrn_reflns_theta_max         62.39
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    0.736
_exptl_crystal_density_diffrn    1.2901
_exptl_crystal_description       block
_exptl_crystal_F_000             770.5035
_refine_diff_density_max         0.3590
_refine_diff_density_min         -0.3625
_refine_diff_density_rms         0.0476
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.10(15)
_refine_ls_d_res_high            0.8700
_refine_ls_d_res_low             11.0897
_refine_ls_goodness_of_fit_ref   1.0597
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0597
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.6313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.994
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                2841
_reflns_number_total             2864
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            np9b00705_si_007.cif
_cod_data_source_block           exp_15615
_cod_original_cell_volume        1814.60(7)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1552611