Antibacterial diterpenes from Plectranthus ernstii.
Stavri, Michael; Paton, Alan; Skelton, Brian W.; Gibbons, Simon; Journal of natural products 72 (2009) 1191–1194; doi:10.1021/np800581s

data_1503679
_publ_section_title
;
 Antibacterial diterpenes from Plectranthus ernstii.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1191
_journal_page_last               1194
_journal_paper_doi               10.1021/np800581s
_journal_volume                  72
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H34 O3, H2 O'
_chemical_formula_sum            'C20 H36 O4'
_chemical_formula_weight         340.49
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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
_audit_creation_date             2008-08-12T09:23:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.6900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.82130(10)
_cell_length_b                   12.96400(10)
_cell_length_c                   11.38970(10)
_cell_measurement_reflns_used    12141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9946
_cell_measurement_theta_min      3.4041
_cell_volume                     974.283(19)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0214113309
_diffrn_orient_matrix_UB_12      -0.1142656465
_diffrn_orient_matrix_UB_13      0.0396497963
_diffrn_orient_matrix_UB_21      0.0505972689
_diffrn_orient_matrix_UB_22      -0.0291184619
_diffrn_orient_matrix_UB_23      -0.1201630027
_diffrn_orient_matrix_UB_31      0.2270219973
_diffrn_orient_matrix_UB_32      0.0170050258
_diffrn_orient_matrix_UB_33      0.059552883
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12963
_diffrn_reflns_theta_full        67.2
_diffrn_reflns_theta_max         67.2
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.79815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.15
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.1603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3402
_reflns_number_total             3441
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            np800581s_si_001.cif
_cod_data_source_block           pe373
_cod_original_cell_volume        974.283(18)
_cod_database_code               1503679