<i>cis</i>-3-Hydroxytricyclo[7.5.0.0^3,8^]tetradec-1(9)-en-2-one
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Brosse, N.; Caubère, P.; Acta Crystallographica Section C 51 (1995) 1838–1841; doi:10.1107/S0108270195002228

data_2003925
_publ_section_title
;
 <i>cis</i>-3-Hydroxytricyclo[7.5.0.0^3,8^]tetradec-1(9)-en-2-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1838
_journal_page_last               1841
_journal_paper_doi               10.1107/S0108270195002228
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
chemical synthesis
;
_chemical_formula_analytical     'C14 H20 O2'
_chemical_formula_sum            'C14 H20 O2'
_chemical_formula_weight         220.31
_chemical_melting_point          371
_chemical_name_systematic
;
 cis-3-Hydroxytricyclo[7.5.0.0^3,8^]tetradec-1(9)-en-2-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'
_cell_angle_alpha                90
_cell_angle_beta                 106.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.402(4)
_cell_length_b                   10.045(6)
_cell_length_c                   13.658(6)
_cell_measurement_radiation      CuK\a~1~
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      17
_cell_measurement_wavelength     1.540562
_cell_volume                     1236.8(11)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
;
 PARST (Nardelli, 1983) and PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Siemens-AED
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.5405620
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -010
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -012
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -016
_diffrn_reflns_number            2471
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         4.91
_diffrn_standards_decay_%        'within statistical fluctuation'
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       tabular
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .18
_refine_diff_density_max         .13
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       .0030(10)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.291
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_restrained_S_obs      1.291
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_obs          .0544
_refine_ls_shift/esd_max         .019
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.1291P)^2^]
where  P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .2345
_refine_ls_wR_factor_obs         .1721
_reflns_number_observed          874
_reflns_number_total             2332
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1162.cif
_cod_data_source_block           2
_cod_original_cell_volume        1237.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003925