Relative and Absolute Configuration of Aloperine
Brosius, Arthur D.; Ziller, Joseph W.; Zhang, Qiming; Acta Crystallographica Section C 53 (1997) 1510–1512; doi:10.1107/S0108270197009244

data_2006625
_publ_section_title
;
 Relative and Absolute Configuration of Aloperine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1510
_journal_page_last               1512
_journal_paper_doi               10.1107/S0108270197009244
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H26 N2 2+, 2Cl 1-, H2 O'
_chemical_formula_sum            'C15 H28 Cl2 N2 O'
_chemical_formula_weight         323.29
_chemical_name_common            'Aloperine dihydrochloride monohydrate'
_chemical_name_systematic
;
(6R,7R,9R,11S)--16,17-Didehydro--9--de--2--piperidinylormosanine
dihydrochloride monohydrate
;
_chemical_temperature_decomposition 553.15
_space_group_IT_number           19
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_computing_structure_solution    'SHELXTL (Sheldrick 1994)'
_diffrn_ambient_temperature      158
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0110
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_diffrn_standards_decay_%        '< 1.0'
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_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
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_exptl_crystal_size_min          0.26
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_refine_ls_abs_structure_details 'Flack (1983)'
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_refine_ls_R_factor_obs          .0295
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_refine_ls_shift/esd_mean        '< 0.001'
_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.4519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_obs         .0693
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '280 \%C (dec.)'. The value '280 \%C (dec.)' was changed to
'553.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '280 \%C (dec.)'. The value '280 \%C (dec.)' was changed to
'553.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.4519P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0347P)^2^+0.4519P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1637.8(4)
_cod_database_code               2006625