A Highly Strained Tertiary Alcohol: <i>anti</i>-Di(1-adamantyl)[2,5-di(isopropyl)phenyl]methanol
Vaissermann, Jacqueline; Lomas, John S.; Acta Crystallographica Section C 53 (1997) 1341–1343; doi:10.1107/S010827019700629X

data_2006444
_publ_section_title
;
 A Highly Strained Tertiary Alcohol:
 <i>anti</i>-Di(1-adamantyl)[2,5-di(isopropyl)phenyl]methanol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1341
_journal_page_last               1343
_journal_paper_doi               10.1107/S010827019700629X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C33 H48 O'
_chemical_formula_moiety         ' (C3H7)2-C6H3-(C10H15)2-COH '
_chemical_formula_sum            'C33 H48 O'
_chemical_formula_weight         460.75
_chemical_melting_point          503.6(5)
_chemical_name_systematic
;
anti-2,5-di(isopropyl)phenyldi(1-tricyclo[3.3.1.1^3,7^]decyl)methanol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.081(3)
_cell_length_b                   15.147(8)
_cell_length_c                   15.668(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      11.56
_cell_measurement_theta_min      10.34
_cell_volume                     2615(2)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'RC93 (Watkin, Prout & Lilley, 1994)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1996)'
_computing_publication_material  'CRYSTALS, PARST97 (Nardelli, 1983)'
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4938
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       13.E1(5)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.1414
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3081
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
' Weighting by Chebychev polynomial (Carruthers & Watkin, 1979)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3081
_reflns_number_total             4495
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ab1450.cif
_cod_data_source_block           1
_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:

'_diffrn_ambient_temperature' value '203 K' was changed to '203' -
the value should be numeric and without a unit
designator.

'_chemical_melting_point' value '230-231\%C' was changed
to '503.6(5)' - it was converted from degrees Celsius(C) to
Kelvins(K), the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '230-231\%C' was changed to
'503.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C33 H48 O '
_cod_database_code               2006444