Structure and conformation of <i>cis</i>-9a-methoxy-1,2,3,4,4a,9a-hexahydrofluoren-9-one oxime
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Caubère, P.; Acta Crystallographica Section C 48 (1992) 1734–1737; doi:10.1107/S0108270192005912

data_2000650
_publ_section_title
;
 Structure and conformation of
 <i>cis</i>-9a-methoxy-1,2,3,4,4a,9a-hexahydrofluoren-9-one oxime
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1734
_journal_page_last               1737
_journal_paper_doi               10.1107/S0108270192005912
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     ' C14 H17 N1 O2  '
_chemical_formula_sum            'C14 H17 N O2'
_chemical_formula_weight         231.29
_chemical_melting_point          120
_chemical_name_systematic
;
 cis-9a-Methoxy-1,2,3,4,4a,9a,-hexahydrofluoren-9-one oxime
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                101.780(10)
_cell_angle_beta                 95.020(10)
_cell_angle_gamma                87.140(10)
_cell_formula_units_Z            4
_cell_length_a                   13.474(2)
_cell_length_b                   12.5400(10)
_cell_length_c                   7.6320(10)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      11
_cell_volume                     1256.9(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Siemens-AED
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'standard Cu anode'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540562
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4062
_diffrn_reflns_reduction_process
;
Standard. Lp correction.
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .6178
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description
;
 Needles
;
_exptl_crystal_F_000             496.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   2.6728
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1082
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0846
_refine_ls_shift/esd_max         0.4
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.9552/[\s^2^(F~o~)+0.0005F~o~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0976
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1012.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '0.9552/[\s^2^(F~o~)+0.0005F~o~]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
0.9552/[\s^2^(F~o~)+0.0005F~o~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1256.8(3)
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_original_formula_sum        ' C14 H17 N1 O2  '
_cod_database_code               2000650