Structure of (±)-1β-<i>tert</i>-butoxy-3aα,4β,5,6,7,7a-hexahydro-7aβ-methyl-5-oxo-4α-indancarboxylic acid methyl ester at 153 K
Pohl, E.; Herbst-Irmer, R.; Sheldrick, G. M.; van Hommelen, S.; Groth, U.; Acta Crystallographica Section C 49 (1993) 1654–1655; doi:10.1107/S0108270193001684

data_2001397
_publ_section_title
;Structure of
 (+-)-1\b-<i>tert</i>-butoxy-3a\a,4\b,5,6,7,7a-hexahydro-7a\b-methyl-5-oxo-4\a-indancarboxylic
 acid methyl ester at 153 K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1654
_journal_page_last               1655
_journal_paper_doi               10.1107/S0108270193001684
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H26 O4'
_chemical_formula_weight         282.37
_chemical_name_systematic
;
 (+/-)-1-beta-tert.-Butoxy-3a-alpha,4-beta,5,6,7,7a-hexahydro-7a-beta-
 methyl-5-oxo-4-alpha-indane carboxylic acid methylester
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-92
_cell_angle_alpha                90.00
_cell_angle_beta                 110.910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.420(2)
_cell_length_b                   11.1800(10)
_cell_length_c                   11.9790(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1553.8(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.0(10)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle-diffractometer'
_diffrn_measurement_method       'Profile data from 2\q/\w scans'
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3755
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       blocks
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .183
_refine_diff_density_min         -.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.011
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+ (0.0447P)^2^+0.8231P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1131
_refine_ls_wR_factor_obs         0.0975
_reflns_number_observed          2043
_reflns_number_total             2757
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se1022.cif
_cod_data_source_block           se1022_structure_1_of_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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F~o~^2^)+
(0.0447P)^2^+0.8231P] where P=(F~o~^2^+2F~c~^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[\s^2^(F~o~^2^)+ (0.0447P)^2^+0.8231P]
where P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2001397