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_1552612
_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         'C25 H40 O5'
_chemical_formula_sum            'C25 H40 O5'
_chemical_formula_weight         420.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.383(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0275(8)
_cell_length_b                   7.2784(3)
_cell_length_c                   15.4226(6)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    172.8(8)
_cell_measurement_theta_max      62.0480
_cell_measurement_theta_min      4.4140
_cell_volume                     2246.18(16)
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.9867
_diffrn_measured_fraction_theta_max 0.9867
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13498
_diffrn_reflns_theta_full        62.0679
_diffrn_reflns_theta_max         62.07
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    0.676
_exptl_crystal_density_diffrn    1.2436
_exptl_crystal_description       block
_exptl_crystal_F_000             922.8420
_refine_diff_density_max         0.1588
_refine_diff_density_min         -0.1250
_refine_diff_density_rms         0.0305
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.21(8)
_refine_ls_d_res_high            0.8726
_refine_ls_d_res_low             10.0051
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9460
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     431
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9460
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.1557
_refine_ls_shift/su_mean         0.0088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.982
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                3328
_reflns_number_total             3499
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            np9b00705_si_003.cif
_cod_data_source_block           Y09262
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_database_code               1552612