Agatholic acid
Bates, Robert B.; Cai, Sheng; Cantor, Ryan S.; Carducci, Michael D.; Irvine, Anthony K.; Jiorle, Beth V.; Nakkiew, Pichaya; Setzer, William N.; Trinh, Long N.; Acta Crystallographica Section E 59 (2003) o97–o98; doi:10.1107/S1600536802023164

data_2202005
_publ_section_title
;
 Agatholic acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o97
_journal_page_last               o98
_journal_paper_doi               10.1107/S1600536802023164
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H32 O3'
_chemical_formula_moiety         'C20 H32 O3'
_chemical_formula_structural     '(H O) C19 H30 (C O O H)'
_chemical_formula_sum            'C20 H32 O3'
_chemical_formula_weight         320.46
_chemical_melting_point          457
_chemical_name_common            'Agatholic Acid'
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.297(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7955(14)
_cell_length_b                   23.362(4)
_cell_length_c                   10.6973(19)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      22.483
_cell_measurement_theta_min      2.615
_cell_volume                     1903.5(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction
'SAINT (Bruker, 1997) and SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15289
_diffrn_reflns_theta_full        22.52
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        -0.05
_diffrn_standards_interval_count 1212
_diffrn_standards_number         41
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                1596
_reflns_number_total             2580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6021.cif
_cod_data_source_block           I
_cod_original_cell_volume        1903.4(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202005
_cod_database_fobs_code          2202005