(<i>E</i>)-<i>N</i>'-Hydroxy-<i>N</i>,<i>N</i>-dimethyl-2-(3-nitrophenyl)acetimidamide
Ruan, Yao; Zhao, Hui; IUCrData 4 (2019) x190607–; doi:10.1107/S2414314619006072

data_1551058
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-Hydroxy-<i>N</i>,<i>N</i>-dimethyl-2-(3-nitrophenyl)acetimidamide
;
_journal_coeditor_code           HB4291
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190607
_journal_paper_doi               10.1107/S2414314619006072
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C10 H13 N3 O3'
_chemical_formula_moiety         'C10 H13 N3 O3'
_chemical_formula_sum            'C10 H13 N3 O3'
_chemical_formula_weight         223.23
_chemical_name_systematic
(<i>E</i>)-<i>N</i>'-Hydroxy-<i>N</i>,<i>N</i>-dimethyl-2-(3-nitrophenyl)acetimidamide
_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                66.595(6)
_cell_angle_beta                 77.917(6)
_cell_angle_gamma                76.113(6)
_cell_formula_units_Z            2
_cell_length_a                   7.7740(6)
_cell_length_b                   8.4772(5)
_cell_length_c                   9.6599(7)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1270
_cell_measurement_theta_min      4.1230
_cell_volume                     562.49(7)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6503
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0850P)^2^+0.0695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                1722
_reflns_number_total             2097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4291sup1.cif
_cod_data_source_block           I
_cod_database_code               1551058
_cod_database_fobs_code          1551058