An unusual C-4a hydroxylated decahydroquinolone
Joseph, S.P.; Comins, D.L.; Singh, P.; Acta Crystallographica Section C 50 (1994) 950–952; doi:10.1107/S0108270193014404

data_2009766
_publ_section_title
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 An unusual C-4a hydroxylated decahydroquinolone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              950
_journal_page_last               952
_journal_paper_doi               10.1107/S0108270193014404
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C21 H27 N O4'
_chemical_formula_weight         357.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           SHELXTL
_cell_angle_alpha                90.
_cell_angle_beta                 92.83(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.764(5)
_cell_length_b                   7.787(7)
_cell_length_c                   18.047(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1932(2)
_diffrn_measurement_device       'Siemens R3m/\m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2775
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef
'secondary extinction coefficient = 2.0 (3)x10^-6^'
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_number_parameters     336
_refine_ls_number_reflns         1722
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.00028F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1722
_reflns_number_total             2529
_reflns_observed_criterion       |F~o~|>=4\s(|F~o~|)
_cod_data_source_file            cr1094.cif
_cod_data_source_block           cr1094_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.00028F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.00028F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H27 N1 O4'
_cod_database_code               2009766