7β-Hydroxy-7α-(3-propargyl)-3-methylspiro[5.5]undec-2-en-1-one
Lakshmi, S.; Subramanian, K.; Koellner, G.; Steiner, Th.; Rajagopalan, K.; Acta Crystallographica Section C 52 (1996) 405–407; doi:10.1107/S0108270195011334

data_2004514
_publ_section_title
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 7\b-Hydroxy-7\a-(3-propargyl)-3-methylspiro[5.5]undec-2-en-1-one
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              405
_journal_page_last               407
_journal_paper_doi               10.1107/S0108270195011334
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C15 H20 O2'
_chemical_formula_sum            'C15 H20 O2'
_chemical_formula_weight         232.31
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.700(3)
_cell_length_b                   7.630(4)
_cell_length_c                   12.382(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      20
_cell_volume                     2616.9(14)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonus CAD4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2034
_diffrn_reflns_theta_max         59.81
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      1.180
_exptl_crystal_density_method    'flotation in KI/H~2~O'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     467
_refine_ls_number_reflns         2034
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/\s^2^(Fo^2^+0.1154P)^2^+0.1113P, where P = 1/3(Fo^2^+2F~c~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          1990
_reflns_number_total             2034
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1129.cif
_cod_data_source_block           ka1129a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/\s^2^(Fo^2^+0.1154P)^2^+0.1113P, where P = 1/3(Fo^2^+2F~c~^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^(Fo^2^+0.1154P)^2^+0.1113P, where P = 1/3(Fo^2^+2F~c~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2617.0(10)
_cod_database_code               2004514