<i>N</i>-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-<i>N</i>-propionylpropionamide
Idris, Nabil; Butcher, Ray J.; Bakare, Oladapo; Acta Crystallographica Section E 70 (2014) o102–; doi:10.1107/S1600536813034302

data_2239059
_publ_section_title
;
 <i>N</i>-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-<i>N</i>-propionylpropionamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o102
_journal_paper_doi               10.1107/S1600536813034302
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H14 Cl N O4'
_chemical_formula_moiety         'C16 H14 Cl N O4'
_chemical_formula_sum            'C16 H14 Cl N O4'
_chemical_formula_weight         319.73
_chemical_name_systematic
<i>N</i>-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-<i>N</i>-propionylpropionamide
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.105(8)
_cell_angle_beta                 92.297(8)
_cell_angle_gamma                116.821(11)
_cell_formula_units_Z            2
_cell_length_a                   8.1362(9)
_cell_length_b                   8.2254(9)
_cell_length_c                   12.4471(11)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.0174
_cell_measurement_theta_min      3.6088
_cell_volume                     730.88(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4648
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.19
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0653P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2419
_reflns_number_total             2908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5677sup1.cif
_cod_data_source_block           I
_cod_database_code               2239059
_cod_database_fobs_code          2239059