2-(2-Hydroxyethyl)-6-[(2-hydroxyethyl)amino]-5-nitro-1<i>H</i>-benzo[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione
Wen Qin; Ye Zhang; Heng-Shan Wang; Yong Zhang; Acta Crystallographica Section E 63 (2007) o3995–o3995; doi:10.1107/S160053680704295X

data_2215635
_publ_section_title
2-(2-Hydroxyethyl)-6-[(2-hydroxyethyl)amino]-5-nitro-1<i>H</i>-benzo[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione
_journal_coeditor_code           PV2026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3995
_journal_page_last               o3995
_journal_paper_doi               10.1107/S160053680704295X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H15 N3 O6'
_chemical_formula_moiety         'C16 H15 N3 O6'
_chemical_formula_sum            'C16 H15 N3 O6'
_chemical_formula_weight         345.31
_chemical_name_systematic
;
2-(2-Hydroxyethyl)-6-[(2-hydroxyethyl)amino]-5-nitro-
 1H-benzo[de]isoquinoline-1,3(2H)-dione
;
_space_group_IT_number           1
_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                80.490(15)
_cell_angle_beta                 81.977(15)
_cell_angle_gamma                77.324(14)
_cell_formula_units_Z            1
_cell_length_a                   4.7125(12)
_cell_length_b                   8.032(2)
_cell_length_c                   9.997(3)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     361.99(17)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material
'SHELXTL (Sheldrick, 2000) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3566
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1318
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                1107
_reflns_number_total             1318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2026.cif
_cod_data_source_block           I
_cod_original_cell_volume        361.98(17)
_cod_database_code               2215635
_cod_database_fobs_code          2215635