(3β,5α,6β,7β,14β)-Eudesmen-3,5,6,11-tetrol methanol solvate: a new sesquiterpenoid from <i>Chrysanthemum indicum</i> L.
Xiao-Lan Wang; Shu-Lin Peng; Jian Liang; Kai-Bei Yu; Acta Crystallographica Section E 62 (2006) o3570–o3571; doi:10.1107/S1600536806028522

data_2209906
_publ_section_title
;
 (3\b,5\a,6\b,7\b,14\b)-Eudesmen-3,5,6,11-tetrol methanol solvate: a
 new sesquiterpenoid from <i>Chrysanthemum indicum</i> L.
;
_journal_coeditor_code           JH2020
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3570
_journal_page_last               o3571
_journal_paper_doi               10.1107/S1600536806028522
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H26 O4, C H4 O'
_chemical_formula_moiety         'C15 H26 O4, C H4 O'
_chemical_formula_sum            'C16 H30 O5'
_chemical_formula_weight         302.40
_chemical_melting_point          471.5(15)
_chemical_name_common
;
(3\b,5\a,6\b,7\b,14\b)-Eudesmen-3,5,6,11-tetrol
;
_chemical_name_systematic
;
(3S,5S,6R,7R,10S)-7-(2-hydroxy-2-propyl)-10-methyl-4-
methyleneperhydronaphthalene-3,5,6-triol
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.9315(8)
_cell_length_b                   9.9315(8)
_cell_length_c                   29.113(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.96
_cell_measurement_theta_min      2.47
_cell_volume                     2486.8(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL  (Siemens, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4581
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        2.30
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.133
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                1495
_reflns_number_total             1881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '470--473' was changed to '471.5(15)'
- the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '470--473' was changed to '471.5(15)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Hexagonal' changed to
'hexagonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209906
_cod_database_fobs_code          2209906