(2-Chloro-3,5-dinitrophenyl)(piperidin-1-yl)methanone
Luo, Xun; Huang, Yun-Chuang; Gao, Chao; Yu, Luo-Ting; Acta Crystallographica Section E 67 (2011) o1066–; doi:10.1107/S1600536811011469

data_2229919
_publ_section_title
;
 (2-Chloro-3,5-dinitrophenyl)(piperidin-1-yl)methanone
;
_journal_coeditor_code           BT5492
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1066
_journal_paper_doi               10.1107/S1600536811011469
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H12 Cl N3 O5'
_chemical_formula_moiety         'C12 H12 Cl N3 O5'
_chemical_formula_sum            'C12 H12 Cl N3 O5'
_chemical_formula_weight         313.70
_chemical_name_systematic
;
(2-Chloro-3,5-dinitrophenyl)(piperidin-1-yl)methanone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7864(3)
_cell_length_b                   11.1264(3)
_cell_length_c                   21.9775(5)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.0546
_cell_measurement_theta_min      3.2116
_cell_volume                     2637.60(12)
_computing_cell_refinement
;
CrysAlisPro
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlisPro  (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6722
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.9862P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2240
_reflns_number_total             2696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5492.cif
_cod_data_source_block           I
_cod_original_cell_volume        2637.60(11)
_cod_database_code               2229919
_cod_database_fobs_code          2229919