A Clerodane Diterpene with Antibacterial Activity from <i>Ajuga lupulina</i>
Chen, Hao; Tan, Ren-Xiang; Liu, Zhi-Li; Zhao, Cong-Yuan; Sun, Jie; Acta Crystallographica Section C 53 (1997) 814–816; doi:10.1107/S0108270196013637

data_2006235
_publ_section_title
;
 A Clerodane Diterpene with Antibacterial Activity from <i>Ajuga
 lupulina</i>
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              814
_journal_page_last               816
_journal_paper_doi               10.1107/S0108270196013637
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C30 H46 O11'
_chemical_formula_sum            'C30 H46 O11'
_chemical_formula_weight         582.7
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.750(2)
_cell_length_b                   26.735(6)
_cell_length_c                   10.5330(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      18.71
_cell_volume                     3027.2(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2995
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       4E-4(4)
_refine_ls_extinction_method
'Zachariasen (1967) type 2, Gaussian isotropic'
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_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_obs          .0465
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1370
_refine_ls_wR_factor_obs         .0614
_reflns_number_observed          2310
_reflns_number_total             2945
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1249.cif
_cod_data_source_block           afc7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 92 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0003F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3027.2(15)
_cod_database_code               2006235