<i>rac</i>-8a'-Methyl-3',4',8',8a'-tetrahydro-2'<i>H</i>-spiro[[1,3]dioxolane-2,1'-naphthalen]-6'(7'<i>H</i>)-one
Werner, Franz; Toon, Liina; Aav, Riina; Acta Crystallographica Section E 67 (2011) o2460–; doi:10.1107/S1600536811034349

data_2231699
_publ_section_title
;
 <i>rac</i>-8a'-Methyl-3',4',8',8a'-tetrahydro-2'<i>H</i>-spiro[[1,3]dioxolane-2,1'-naphthalen]-6'(7'<i>H</i>)-one
;
_journal_coeditor_code           SU2308
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2460
_journal_paper_doi               10.1107/S1600536811034349
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H18 O3'
_chemical_formula_moiety         'C13 H18 O3'
_chemical_formula_sum            'C13 H18 O3'
_chemical_formula_weight         222.27
_chemical_name_common            liina1
_chemical_name_systematic
;
rac-8a'-Methyl-3',4',8',8a'-tetrahydro-2'<i>H</i>-spiro[[1,3]dioxolane-
2,1'-naphthalen]-6'(7'<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.493(4)
_cell_angle_beta                 111.938(4)
_cell_angle_gamma                98.665(4)
_cell_formula_units_Z            4
_cell_length_a                   9.6841(15)
_cell_length_b                   10.5515(14)
_cell_length_c                   12.8717(19)
_cell_measurement_reflns_used    4738
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.0287
_cell_measurement_theta_min      2.2727
_cell_volume                     1151.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'GIS (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008), Olex2 (Dolomanov <i>et al.</i>,
2009) and
VESTA (Momma & Izumi, 2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11107
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.9481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                3265
_reflns_number_total             4037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2308.cif
_cod_data_source_block           I
_cod_database_code               2231699
_cod_database_fobs_code          2231699