8-[(3,3-Dimethyloxiran-2-yl)methoxymethyl]-11-hydroxy-2-isopropenyl-5-methyl-12-oxo-1,2,3,12-tetrahydropyrano[3,2-<i>a</i>]xanthen-1-yl acetate
Liangsakul, Jatupol; Srisurichan, Suphongphan; Muangsin, Nongnuj; Chaichit, Narongsak; Pornpakakul, Surachai; Acta Crystallographica Section E 65 (2009) o2558–o2559; doi:10.1107/S1600536809038343

data_2223334
_publ_section_title
;8-[(3,3-Dimethyloxiran-2-yl)methoxymethyl]-11-hydroxy-2-isopropenyl-5-methyl-12-oxo-1,2,3,12-tetrahydropyrano[3,2-<i>a</i>]xanthen-1-yl
 acetate
;
_journal_coeditor_code           CI2902
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2558
_journal_page_last               o2559
_journal_paper_doi               10.1107/S1600536809038343
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H30 O8'
_chemical_formula_moiety         'C28 H30 O8'
_chemical_formula_sum            'C28 H30 O8'
_chemical_formula_weight         494.54
_chemical_name_systematic
;
8-[(3,3-Dimethyloxiran-2-yl)methoxymethyl]-11-hydroxy-2-isopropenyl-5-methyl-
12-oxo-1,2,3,12-tetrahydropyrano[3,2-<i>a</i>]xanthen-1-yl acetate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.7650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.33230(10)
_cell_length_b                   8.8199(2)
_cell_length_c                   12.8741(3)
_cell_measurement_reflns_used    9335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      1.58
_cell_volume                     1286.15(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       \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  0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9335
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0608P)^2^+0.2544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                2691
_reflns_number_total             3840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2902.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223334
_cod_database_fobs_code          2223334