7-Mesityl-2,2-dimethylindan-1-ol: a novel alcohol which serves as both a chiral auxiliary and a protective group for carboxy functions
Koshiishi, Eiji; Hattori, Tetsutaro; Ichihara, Naoki; Miyano, Sotaro; Journal of the Chemical Society, Perkin Transactions 1  (2002) 377–; doi:10.1039/b109396g

data_7204288
_publ_section_title
;
 7-Mesityl-2,2-dimethylindan-1-ol: a novel alcohol which serves as both
 a chiral auxiliary and a protective group for carboxy functions
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              377
_journal_paper_doi               10.1039/b109396g
_journal_year                    2002
_chemical_formula_moiety         'C42 H38 O3 '
_chemical_formula_sum            'C42 H38 O3'
_chemical_formula_weight         590.76
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Thu Oct 12 12:04:10 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.260(2)
_cell_length_b                   16.228(2)
_cell_length_c                   13.263(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     3284.4(8)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06525
_diffrn_orient_matrix_UB_12      -0.00227
_diffrn_orient_matrix_UB_13      -0.00635
_diffrn_orient_matrix_UB_21      -0.00562
_diffrn_orient_matrix_UB_22      0.04337
_diffrn_orient_matrix_UB_23      0.05317
_diffrn_orient_matrix_UB_31      0.00218
_diffrn_orient_matrix_UB_32      0.04372
_diffrn_orient_matrix_UB_33      -0.05308
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  190.85
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4224
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        -0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1256.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.677
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
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_reflns_number_observed          3274
_reflns_number_total             4223
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b109396g.txt
_cod_data_source_block           indanyl_ester_(Sa,S)-12
_cod_original_cell_volume        3284.6(7)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C42 H38 O3 '
_cod_database_code               7204288