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_1552619
_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, 2(H2 O)'
_chemical_formula_sum            'C20 H36 O7'
_chemical_formula_weight         388.49
_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                   9.9612(3)
_cell_length_b                   10.7479(3)
_cell_length_c                   18.3511(7)
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      61.9690
_cell_measurement_theta_min      4.7670
_cell_volume                     1964.71(11)
_diffrn_ambient_temperature      173(1)
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22423
_diffrn_reflns_theta_full        62.1585
_diffrn_reflns_theta_max         62.16
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    0.804
_exptl_crystal_density_diffrn    1.3133
_exptl_crystal_description       block
_exptl_crystal_F_000             850.9175
_refine_diff_density_max         0.1187
_refine_diff_density_min         -0.1716
_refine_diff_density_rms         0.0387
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_d_res_high            0.8718
_refine_ls_d_res_low             9.2743
_refine_ls_goodness_of_fit_ref   0.9693
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9693
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.2855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                2864
_reflns_number_total             3094
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            np9b00705_si_004.cif
_cod_data_source_block           exp_15907
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1552619