7-(Hydroxymethyl)-1a,7b-dihydro-1<i>H</i>-cyclopropa[<i>a</i>]naphthalene
Gu, Shao-Jin; Jing, Lin-Hai; Zhang, Huan-Xia; Lei, Gang; Qin, Da-Bin; Acta Crystallographica Section E 62 (2006) o286–o287; doi:10.1107/S1600536805039450

data_2207934
_publ_section_title
;
 7-(Hydroxymethyl)-1a,7b-dihydro-1<i>H</i>-cyclopropa[<i>a</i>]naphthalene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o286
_journal_page_last               o287
_journal_paper_doi               10.1107/S1600536805039450
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H12 O1'
_chemical_formula_moiety         'C12 H12 O1'
_chemical_formula_sum            'C12 H12 O'
_chemical_formula_weight         172.22
_chemical_name_systematic
;
7-(Hydroxymethyl)-1a,7b-dihydro-1H-cyclopropa[a]naphthalene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.373(3)
_cell_length_b                   20.373(3)
_cell_length_c                   8.618(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      7.59
_cell_measurement_theta_min      4.42
_cell_volume                     3577.0(11)
_computing_cell_refinement       DIFRAC
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>,  1995)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1722
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.206
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.162
_refine_ls_extinction_coef       0.0013(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0786P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                628
_reflns_number_total             1601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6448.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C12 H12 O1'
_cod_database_code               2207934
_cod_database_fobs_code          2207934