Hedychenone from <i>Hedychium Yunnanense</i> Gagnep
Liu, Xiu-Hua; Wang, Wenling; He, Zhen-Dan; Wang, Han-Qing; Yang, Chong-Ren; Chen, Bosen; Acta Crystallographica Section C 55 (1999) IUC9900129–; doi:10.1107/S0108270199098649

data_2009052
_publ_section_title
;
 Hedychenone from <i>Hedychium Yunnanense</i> Gagnep
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900129
_journal_paper_doi               10.1107/S0108270199098649
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C20 H26 O2'
_chemical_formula_sum            'C20 H26 O2'
_chemical_formula_weight         298.41
_chemical_melting_point          135.0(5)
_chemical_name_common            Hedychenone
_chemical_name_systematic
;
4-[2-(3-furanyl)ethenyl]-4a,5,6,7,8,8a-hexahydro-3,4a,8,8-tetramethyl-
1(4H)-naphthalenone (Chem. Abs. name)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4986(15)
_cell_length_b                   11.574(2)
_cell_length_c                   20.032(4)
_cell_measurement_reflns_used    196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     1738.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structures Corporation, 1985, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structures Corporation, 1985, 1992)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'TEXSAN (Molecular Structures Corporation, 1985, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Rigaky RAXIS-IV IP'
_diffrn_measurement_method       'oscillation frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1924
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.167
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   2(3)
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0887P)^2^+0.1340P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                1724
_reflns_number_total             1924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0128.cif
_cod_data_source_block           QA0128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '134.5-135.5' was changed to
'135.0(5)' - 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 '134.5-135.5' was changed to
'135.0(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2009052