Conformation of <i>N</i>-methyl-4-piperidyl 2,4-dinitrobenzoate
Andrau, Laura; White, Jonathan; Acta Crystallographica Section C 59 (2003) o60–o61; doi:10.1107/S0108270102022254

data_2013227
_publ_section_title
;
 Conformation of <i>N</i>-methyl-4-piperidyl 2,4-dinitrobenzoate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o60
_journal_page_last               o61
_journal_paper_doi               10.1107/S0108270102022254
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C13 H15 N3 O6'
_chemical_formula_sum            'C13 H15 N3 O6'
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_chemical_melting_point          .341E-305
_chemical_name_systematic
;
N-methyl-4-piperidyl 2,4-dinitrobenzoate
;
_space_group_IT_number           14
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 94.096(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.303(5)
_cell_length_c                   17.699(7)
_cell_measurement_reflns_used    1163
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.31
_cell_volume                     1418.5(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      130.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
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_diffrn_reflns_theta_max         24.99
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_exptl_crystal_colour            orange
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'calc w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.2224P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        1418.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013227
_cod_database_fobs_code          2013227