5-Methoxy-3,3a,8,8a-tetrahydro-1<i>H</i>-cyclopenta[<i>a</i>]inden-2-one
Aebi, R.; Buechel, R.; Bürgi, H.-B.; Foertsch, M.; Venugopalan, P.; Acta Crystallographica Section C 49 (1993) 1808–1809; doi:10.1107/S0108270193003117

data_2001346
_publ_section_title
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 5-Methoxy-3,3a,8,8a-tetrahydro-1<i>H</i>-cyclopenta[<i>a</i>]inden-2-one
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1808
_journal_page_last               1809
_journal_paper_doi               10.1107/S0108270193003117
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H14 O2'
_chemical_formula_weight         202.25
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 113.900(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.6220(10)
_cell_length_b                   11.249(2)
_cell_length_c                   9.6540(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.14
_cell_measurement_theta_min      7.24
_cell_volume                     1054.6(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2180
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.2738
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.163
_refine_ls_goodness_of_fit_obs   0.875
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1040
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.8586/[\s^2^(F) + 0.00298F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1040
_reflns_number_total             1174
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1043.cif
_cod_data_source_block           sh1043_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.8586/[\s^2^(F) +
0.00298F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.8586/[\s^2^(F) + 0.00298F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1054.6(2)
_cod_database_code               2001346