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_1552620
_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 H30 O4, 2(H2 O)'
_chemical_formula_sum            'C20 H32 O5'
_chemical_formula_weight         352.46
_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_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.342(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1676(3)
_cell_length_b                   6.78712(14)
_cell_length_c                   11.9803(3)
_cell_measurement_reflns_used    6998
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      62.4650
_cell_measurement_theta_min      4.0260
_cell_volume                     893.30(4)
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.9883
_diffrn_measured_fraction_theta_max 0.9883
_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  0.0399
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10303
_diffrn_reflns_theta_full        62.3564
_diffrn_reflns_theta_max         62.36
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    0.748
_exptl_crystal_density_diffrn    1.3103
_exptl_crystal_description       block
_exptl_crystal_F_000             385.2517
_refine_diff_density_max         0.1382
_refine_diff_density_min         -0.1327
_refine_diff_density_rms         0.0320
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_d_res_high            0.8703
_refine_ls_d_res_low             11.7857
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0768
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.1473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.983
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                2750
_reflns_number_total             2783
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            np9b00705_si_009.cif
_cod_data_source_block           exp_16884
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               1552620