<i>N</i>-Butanoyl-<i>N</i>-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide
Butcher, Ray J.; Berhe, Solomon; Anderson, Alan J.; Bakare, Oladapo; Acta Crystallographica Section E 69 (2013) o1230–; doi:10.1107/S1600536813016401

data_2238362
_publ_section_title
;
 <i>N</i>-Butanoyl-<i>N</i>-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide
;
_journal_coeditor_code           HG5322
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1230
_journal_paper_doi               10.1107/S1600536813016401
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H18 Cl N O4'
_chemical_formula_moiety         'C18 H18 Cl N O4'
_chemical_formula_sum            'C18 H18 Cl N O4'
_chemical_formula_weight         347.78
_chemical_name_systematic
;
<i>N</i>-Butanoyl-<i>N</i>-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide
;
_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                93.119(9)
_cell_angle_beta                 98.369(10)
_cell_angle_gamma                118.043(12)
_cell_formula_units_Z            2
_cell_length_a                   8.1717(10)
_cell_length_b                   8.3117(10)
_cell_length_c                   14.6841(15)
_cell_measurement_reflns_used    1350
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.4955
_cell_measurement_theta_min      3.0699
_cell_volume                     862.2(2)
_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      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.945
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5454
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.67
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0767
_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^)+(0.0739P)^2^+0.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                2122
_reflns_number_total             3398
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5322.cif
_cod_data_source_block           I
_cod_original_cell_volume        862.23(17)
_cod_database_code               2238362
_cod_database_fobs_code          2238362