Erinaceolactones A to C, from the Culture Broth of Hericium erinaceus.
Wu, Jing; Tokunaga, Taiki; Kondo, Mitsuru; Ishigami, Kota; Tokuyama, Shinji; Suzuki, Tomohiro; Choi, Jae-Hoon; Hirai, Hirofumi; Kawagishi, Hirokazu; Journal of natural products 78 (2015) 155–158; doi:10.1021/np500623s

data_1518481
_publ_section_title
;
 Erinaceolactones A to C, from the Culture Broth of Hericium erinaceus.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              155
_journal_page_last               158
_journal_paper_doi               10.1021/np500623s
_journal_volume                  78
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H15 Cl O6'
_chemical_formula_sum            'C12 H15 Cl O6'
_chemical_formula_weight         290.70
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.458(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.6451(3)
_cell_length_b                   11.3065(8)
_cell_length_c                   12.3885(7)
_cell_measurement_reflns_used    2775
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.70
_cell_measurement_theta_min      3.60
_cell_volume                     648.67(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b30'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b30 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b30'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10284
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1385 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     8
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?^2^(Fo^2^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                2830
_reflns_number_total             2931
_reflns_threshold_expression     F^2^>2.0?(F^2^)
_cod_data_source_file            np500623s_si_001.cif
_cod_data_source_block           YMBT-12
_cod_depositor_comments          'Adding full bibliography for 1518481.cif.'
_cod_original_cell_volume        648.67(8)
_cod_database_code               1518481