Absolute Configuration of Chlorojanerin, a Chlorine-Containing Guaianolide from <i>Centaurea scoparia</i>
Mattern, G.; Weckert, E.; Youssef, D.; Frahm, A. W.; Acta Crystallographica Section C 52 (1996) 1791–1793; doi:10.1107/S0108270196000741

data_2005107
_publ_section_title
;
 Absolute Configuration of Chlorojanerin, a Chlorine-Containing
 Guaianolide from <i>Centaurea scoparia</i>
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1791
_journal_page_last               1793
_journal_paper_doi               10.1107/S0108270196000741
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C19 H23 Cl1 O7'
_chemical_formula_sum            'C19 H23 Cl O7'
_chemical_formula_weight         398.84
_chemical_name_systematic
;
(1R,3S,4R,5S,6S,7R,8S)-4-chloromethyl-3,4-diyhdroxy-
8-(4-hydroxymethacrylate)-1H,5H,6H,7H-guaia-10(14),11(13)-dien-6,12-olide,
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.21(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.193(5)
_cell_length_b                   10.546(6)
_cell_length_c                   11.092(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      3
_cell_volume                     933.0(9)
_computing_cell_refinement       'Syntex R3 software'
_computing_data_collection       'Syntex R3 software'
_computing_data_reduction
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_molecular_graphics    'CRYSTAN88 (Burzlaff & Rothammel, 1988)'
_computing_publication_material  'CRYSTALS and local software'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Syntex R3 four-circle'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7467
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       58E1(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_all   2.27
_refine_ls_goodness_of_fit_obs   2.34
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.0
_refine_ls_restrained_S_obs      0.0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.0014
_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         0.0367
_refine_ls_wR_factor_obs         0.0366
_reflns_number_observed          4026
_reflns_number_total             4275
_reflns_observed_criterion       refl_observed_if_F>_1.5_\s(F)
_cod_data_source_file            cf1061.cif
_cod_data_source_block           chlorojanerin
_cod_depositor_comments
;
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        933.027
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H23 Cl1 O7'
_cod_database_code               2005107