Amarisolide F, an Acylated Diterpenoid Glucoside and Related Terpenoids from Salvia amarissima.
Fragoso-Serrano, Mabel; Ortiz-Pastrana, Naytzé; Luna-Cruz, Norma; Toscano, Rubén A; Alpuche-Solís, Angel G; Ortega, Alfredo; Bautista, Elihú; Journal of natural products 82 (2019) 631–635; doi:10.1021/acs.jnatprod.8b00565

data_1553403
_publ_section_title
;
 Amarisolide F, an Acylated Diterpenoid Glucoside and Related Terpenoids
 from Salvia amarissima.
;
_journal_issue                   3
_journal_name_full               'Journal of natural products'
_journal_page_first              631
_journal_page_last               635
_journal_paper_doi               10.1021/acs.jnatprod.8b00565
_journal_volume                  82
_journal_year                    2019
_chemical_formula_sum            'C22 H22 O8'
_chemical_formula_weight         414.39
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.97910(10)
_cell_length_b                   12.6221(2)
_cell_length_c                   22.9412(4)
_cell_measurement_temperature    298(2)
_cell_volume                     2020.91(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.370
_diffrn_reflns_theta_min         5.210
_exptl_absorpt_coefficient_mu    0.876
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             872
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.3636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3326
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b00565_si_001.cif
_cod_data_source_block           103OHA17
_cod_database_code               1553403
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              45573
_shelx_hkl_checksum              40961