A dimeric sesquiterpene, gochnatiolide A
Xiong, Hui-Ping; Wu, Zhi-Jun; Chen, Dong-Sheng; Chen, Wan-Sheng; Acta Crystallographica Section E 65 (2009) o2847–; doi:10.1107/S1600536809042743

data_2223967
_publ_section_title
;
 A dimeric sesquiterpene, gochnatiolide A
;
_journal_coeditor_code           PK2191
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2847
_journal_paper_doi               10.1107/S1600536809042743
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H30 O7, 0.92C3 H6 O'
_chemical_formula_moiety         'C30 H30 O7, 0.92C3 H6 O'
_chemical_formula_sum            'C32.76 H35.51 O7.92'
_chemical_formula_weight         555.94
_chemical_name_common            'gochnatiolide A acetone 0.92-solvate'
_chemical_name_systematic
;
5'a-hydroxy-1',3,6,8'-tetrakis(methylene)-
3a,4,5,5',5'a,6,6',6a,7,7',7'a,8',9a,9b,10'a,10'b-hexadecahydro
spiro[azuleno[4,5-<i>b</i>]furan-9(2<i>H</i>),3'-
[3<i>H</i>]benz[1,8]azuleno[4,5-<i>b</i>]furan]-
2,2',8,9'(1'<i>H</i>,3<i>H</i>,4'<i>H</i>)-tetrone acetone 0.92-solvate
;
_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'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.709(4)
_cell_length_b                   12.652(6)
_cell_length_c                   25.890(12)
_cell_measurement_pressure       1
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.337
_cell_measurement_theta_min      2.468
_cell_volume                     2853(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker SMART APEX CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.120
_refine_ls_extinction_coef       0.0034(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     401
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0673P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                1873
_reflns_number_total             2864
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2191.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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               2223967
_cod_database_fobs_code          2223967