Structure of 10-hydroxy-4-methoxy-5,9-dimethyltricyclo[7.3.1.0^2,7^]trideca-2,4,6-trien-13-one
Soriano-García, M.; Iribe, R. V.; Covarrubias, A.; Olguín, J. S.; Maldonado, L. A.; Acta Crystallographica Section C 49 (1993) 2140–2141; doi:10.1107/S0108270193005050

data_2001173
_publ_section_title
;Structure of
 10-hydroxy-4-methoxy-5,9-dimethyltricyclo[7.3.1.0^2,7^]trideca-2,4,6-trien-13-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2140
_journal_page_last               2141
_journal_paper_doi               10.1107/S0108270193005050
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H20 O3'
_chemical_formula_weight         260.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.594(2)
_cell_length_b                   14.045(6)
_cell_length_c                   11.509(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      3.15
_cell_volume                     1389.2(10)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1052
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 40
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.11
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_number_parameters     175
_refine_ls_number_reflns         878
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.70
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~) + 0.07(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          878
_reflns_number_total             930
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ha1049.cif
_cod_data_source_block           ha1049_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) +
0.07(F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 0.07(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1389.0(10)
_cod_database_code               2001173