<i>tert</i>-Butyl <i>N</i>-{3-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]propyl}carbamate
Resende, Jackson A. L. C.; Gomez, Javier A.; Acta Crystallographica Section E 68 (2012) o2361–; doi:10.1107/S1600536812029674

data_2235765
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-{3-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]propyl}carbamate
;
_journal_coeditor_code           BX2415
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2361
_journal_paper_doi               10.1107/S1600536812029674
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H21 Cl N2 O4'
_chemical_formula_moiety         'C18 H21 Cl N2 O4'
_chemical_formula_sum            'C18 H21 Cl N2 O4'
_chemical_formula_weight         364.82
_chemical_name_systematic
;
<i>tert</i>-Butyl <i>N</i>-{3-[(3-chloro-1,4-dioxo-1,4-
dihydronaphthalen-2-yl)amino]propyl}carbamate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.709(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5172(2)
_cell_length_b                   16.6134(6)
_cell_length_c                   19.6758(6)
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.1413
_cell_measurement_theta_min      3.4862
_cell_volume                     1794.53(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9109
_diffrn_reflns_theta_full        66.25
_diffrn_reflns_theta_max         66.25
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.55093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.2773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2620
_reflns_number_total             3149
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2415.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235765
_cod_database_fobs_code          2235765