(<i>S</i>)-(+)-Homoterpenyl Methyl Ketone
Majzner, W. R.; Wieczorek, M. W.; Błaszczyk, J.; Kula, J.; Sikora, M.; Acta Crystallographica Section C 52 (1996) 2629–2631; doi:10.1107/S0108270196005549

data_2005533
_publ_section_title
;
 (<i>S</i>)-(+)-Homoterpenyl Methyl Ketone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2629
_journal_page_last               2631
_journal_paper_doi               10.1107/S0108270196005549
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H16 O3'
_chemical_formula_sum            'C10 H16 O3'
_chemical_formula_weight         184.24
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.124(2)
_cell_length_b                   8.407(3)
_cell_length_c                   10.277(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      15.94
_cell_volume                     529.1(3)
_computing_cell_refinement       'Enraf--Nonius CAD-4'
_computing_data_collection       'Enraf--Nonius CAD-4 (Schagen, 1989)'
_computing_data_reduction        'Enraf--Nonius CAD-4-SDP (Frenz, 1986)'
_computing_molecular_graphics    'SHELXTL/PC-XP (Sheldrick, 1991)'
_computing_publication_material
'SHELXTL/PC (Sheldrick, 1991); CSU (Vickovic, 1988)'
_computing_structure_refinement  'SHELXTL/PC-XLS (Sheldrick, 1991)'
_computing_structure_solution    'SHELXTL/PC-XS (Sheldrick, 1991)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4271
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        17.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type
'empirical (\y scan; North, Phillips & Mathews, 1968; Frenz, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.290
_refine_ls_abs_structure_details
;The absolute configuration at the C3 atom was determined by the Rogers
\h-test (Rogers, 1981) (using SHELXTL/PC; Sheldrick, 1991). Results: S~C2~,
\h=1.1(3), \h~inv~=-1.1(3).
;
_refine_ls_abs_structure_Rogers  1.1(3)
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_method     'SHELXTL/PC (Sheldrick, 1991)'
_refine_ls_goodness_of_fit_obs   1.3698
_refine_ls_hydrogen_treatment    'refall, except H81, H82 and H83 where refU'
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1772
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0487
_reflns_number_observed          1772
_reflns_number_total             2135
_reflns_observed_criterion       F>8\s(F)
_cod_data_source_file            na1217.cif
_cod_data_source_block           na1217a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0003F^2^]' 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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005533
_cod_database_fobs_code          2005533