Methyl 1,2-(acetoxy-C,O)-3-hydroxy-5,6-dimethoxy-3-(3,4-dimethyloxyphenyl) indan-2-carboxylate
Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B.; Subhash, P. V.; Moinuddin, S. G. A.; Kamakshi, C.; Venkateswarlu, R.; Ward, R. S.; Pelter, A.; Crystal Structure Report Archive  (2001) 70–; doi:

data_1519328
_publ_section_title
;
 Methyl
 1,2-(acetoxy-C,O)-3-hydroxy-5,6-dimethoxy-3-(3,4-dimethyloxyphenyl)
 indan-2-carboxylate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              70
_journal_year                    2001
_chemical_formula_sum            'C23 H24 O9'
_chemical_formula_weight         444.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1493(4)
_cell_length_b                   17.3003(6)
_cell_length_c                   17.4340(7)
_cell_measurement_temperature    150(2)
_cell_volume                     4267.6(3)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD'
_diffrn_measurement_method       'Phi and omega scans to fill asym unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22344
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2464
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-70.cif
_cod_data_source_block           01src400
_cod_depositor_comments
;
Citation :
Light, Mark E. and Coles, Simon J. and Hursthouse, Michael B. and 
Subhash, P. V. and Moinuddin, S. G. A. and Kamakshi, C. and 
Venkateswarlu, R. and Ward, R. S. and Pelter, A. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/70)

More at:
http://ecrystals.chem.soton.ac.uk/70/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1519328