Crystal studies of musk compounds. X. 1,1,2,3,3-Pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one
De Ridder, Dirk J. A.; Fraanje, Jan; Schenk, Henk; 1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one; Acta Crystallographica Section C 50 (1994) 755–757; doi:10.1107/S0108270193012405

data_2009742
_publ_contact_author
;
     Dr. Dirk J.A. De Ridder
     University of Bern
     Laboratory for chemical and mineralogical Crystallography
     Freiestrasse 3
     CH-3012 Bern
     Switzerland
;
_publ_section_title
;
 Crystal studies of musk compounds. X.
 1,1,2,3,3-Pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              755
_journal_page_last               757
_journal_paper_doi               10.1107/S0108270193012405
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H22 O'
_chemical_formula_sum            'C14 H22 O'
_chemical_formula_weight         206.33
_chemical_melting_point          39.5(10)
_chemical_name_systematic
1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.588(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.3270(10)
_cell_length_b                   7.0693(9)
_cell_length_c                   14.1150(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    231
_cell_measurement_theta_max      44.5
_cell_measurement_theta_min      40.1
_cell_volume                     1286.9(2)
_computing_cell_refinement
'CELCON program comparable to LATCON Xtal3.0 (Hall & Stewart, 1990)'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'ADDREF, SORTRF Xtal3.0'
_computing_molecular_graphics    'PEANUT (Hummel, Hauser B\"urgi, 1990)'
_computing_publication_material  'BONDLA, CIFIO Xtal3.0'
_computing_structure_refinement  'CRYLSQ Xtal3.0'
_computing_structure_solution    'SIMPEL Xtal3.0'
_diffrn_ambient_temperature      231
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  'not available'
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2458
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         64.83
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_correction_T_max  1.49
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       'block shaped crystal'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .454
_refine_diff_density_min         -.378
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       5(22)E-7
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   .268
_refine_ls_goodness_of_fit_obs   .268
_refine_ls_hydrogen_treatment
;H-atom: x,y,z,U refined, restrained at 1.09 \%A to their carrier atom.
    Temperature factor of H2 was kept fixed at 0.08 \%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          .084
_refine_ls_R_factor_obs          .084
_refine_ls_shift/esd_max         .59
_refine_ls_shift/esd_mean        .027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(4.20+F~o~+0.0075F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .11
_refine_ls_wR_factor_obs         .11
_reflns_number_observed          2190
_reflns_number_total             2389
_reflns_observed_criterion       refl_observed_if_Inet_>_2.5_sigma(Inet)
_cod_data_source_file            sh1085.cif
_cod_data_source_block           G42CAS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '38.5-40.5' was changed to '39.5(10)'
- 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 '38.5-40.5' was changed to '39.5(10)'
- the average value was taken and precision was estimated.

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 '1/(4.20+F~o~+0.0075F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(4.20+F~o~+0.0075F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009742