2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalen-1-ol
Çelik, Ísmail; Akkurt, Mehmet; Tutar, Ahmet; Erenler, Ramazan; García-Granda, Santiago; Acta Crystallographica Section E 68 (2012) o687–; doi:10.1107/S1600536812005181

data_2233965
_publ_section_title
;
 2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalen-1-ol
;
_journal_coeditor_code           QM2052
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o687
_journal_paper_doi               10.1107/S1600536812005181
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H12 O'
_chemical_formula_moiety         'C13 H12 O'
_chemical_formula_sum            'C13 H12 O'
_chemical_formula_weight         184.23
_chemical_name_systematic
;
2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalen-1-ol
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.3105(4)
_cell_length_b                   25.3105(4)
_cell_length_c                   6.0995(2)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    298.6(6)
_cell_measurement_theta_max      68.0415
_cell_measurement_theta_min      3.4896
_cell_volume                     3907.47(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.6(6)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5702
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0709P)^2^+0.8441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1580
_reflns_number_total             1791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        3907.47(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2233965
_cod_database_fobs_code          2233965