Meroterpenoids with New Skeletons from Myrtus communis and Structure Revision of Myrtucommulone K.
Liu, Chao; Ang, Song; Huang, Xiao-Jun; Tian, Hai-Yan; Deng, Yuan-Yuan; Zhang, Dong-Mei; Wang, Ying; Ye, Wen-Cai; Wang, Lei; Organic letters 18 (2016) 4004–4007; doi:10.1021/acs.orglett.6b01817

data_1543749
_publ_section_title
;
 Meroterpenoids with New Skeletons from Myrtus communis and Structure
 Revision of Myrtucommulone K.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4004
_journal_page_last               4007
_journal_paper_doi               10.1021/acs.orglett.6b01817
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_sum            'C29 H44 O3'
_chemical_formula_weight         440.64
_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_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.387(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1091(5)
_cell_length_b                   8.3218(4)
_cell_length_c                   12.7681(6)
_cell_measurement_reflns_used    3064
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      62.8410
_cell_measurement_theta_min      7.3260
_cell_volume                     1284.39(10)
_computing_cell_refinement       'CrysAlis PRO '
_computing_data_collection       'CrysAlis PRO '
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XP (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Gemini S ultra'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4874
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        62.562
_diffrn_reflns_theta_max         62.562
_diffrn_reflns_theta_min         7.328
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75708
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 842 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0567P)^2^+0.2254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.399
_reflns_Friedel_fraction_full    0.459
_reflns_Friedel_fraction_max     0.459
_reflns_number_gt                2995
_reflns_number_total             3046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b01817_si_002.cif
_cod_data_source_block           JRW_DBB2
_cod_depositor_comments
'Adding full bibliography for 1543749--1543751.cif.'
_cod_database_code               1543749
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90692
_shelx_hkl_checksum              62809