5-Nitro-2-(piperidin-1-yl)benzaldehyde
N'Gouan, A. J.; Mansilla-Koblavi, F.; Timotou, A.; Adjou, A.; Ebby, N.; Acta Crystallographica Section E 65 (2009) o2880–; doi:10.1107/S1600536809043700

data_2223939
_publ_section_title
;
 5-Nitro-2-(piperidin-1-yl)benzaldehyde
;
_journal_coeditor_code           NG2664
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2880
_journal_paper_doi               10.1107/S1600536809043700
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H14 N2 O3'
_chemical_formula_moiety         'C12 H14 N2 O3'
_chemical_formula_sum            'C12 H14 N2 O3'
_chemical_formula_weight         234.25
_chemical_melting_point          388
_chemical_name_systematic
;
5-Nitro-2-(piperidin-1-yl)benzaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                80.767(2)
_cell_angle_beta                 80.733(3)
_cell_angle_gamma                86.034(2)
_cell_formula_units_Z            2
_cell_length_a                   5.686(2)
_cell_length_b                   10.102(5)
_cell_length_c                   10.221(4)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     571.4(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'nonius KappaCCCD area detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11460
_diffrn_reflns_theta_full        28.074
_diffrn_reflns_theta_max         30.188
_diffrn_reflns_theta_min         2.042
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000392
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.10P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1353
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2239
_reflns_number_total             3280
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ng2664.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2223939
_cod_database_fobs_code          2223939