Dimethyl-1-(4-acetoxy-3,5-dimethoxyphenyl)-4,7,9-trimethoxy-8-oxospiro[4.5]deca-6,9-diene-<i>trans</i>-2,3-dicarboxylate acetone solvate
Pajunen, Aarne; Brunow, Gösta; Setälä, Harri; Acta Crystallographica Section C 50 (1994) 1823–1825; doi:10.1107/S0108270194006979

data_2010189
_publ_section_title
;Dimethyl-1-(4-acetoxy-3,5-dimethoxyphenyl)-4,7,9-trimethoxy-8-oxospiro[4.5]deca-6,9-diene-<i>trans</i>-2,3-dicarboxylate
 acetone solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1823
_journal_page_last               1825
_journal_paper_doi               10.1107/S0108270194006979
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'C27 H32 O12 , C3 H6 O1'
_chemical_formula_sum            'C30 H38 O13'
_chemical_formula_weight         606.60
_chemical_name_systematic
;
 Dimethyl 1-(4-acetoxy-3,5-dimethoxyphenyl)-4,7,9-trimethoxy-
 8-oxospiro[4.5]deca-6,9-diene-trans-2,3-dicarboxylate acetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                76.46(5)
_cell_angle_beta                 78.46(4)
_cell_angle_gamma                72.77(5)
_cell_formula_units_Z            2
_cell_length_a                   9.278(4)
_cell_length_b                   11.635(8)
_cell_length_c                   15.812(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1569.2(14)
_computing_cell_refinement       'Nicolet P3'
_computing_data_collection       'Nicolet P3 software (Nicolet, 1980)'
_computing_data_reduction        'Nicolet P3'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5890
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.353
_refine_ls_hydrogen_treatment    'H atoms refined as riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.353
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_obs          0.0955
_refine_ls_shift/esd_max         0.39
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.1947P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.3174
_refine_ls_wR_factor_obs         0.2855
_reflns_number_observed          2598
_reflns_number_total             5514
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            hr1032.cif
_cod_data_source_block           spiro
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        1569.2(13)
_cod_database_code               2010189