Crystal structure of (<i>Z</i>)-ethyl 3-[2-(5-methyl-7-nitro-1<i>H</i>-indole-2-carbonyl)hydrazinylidene]butanoate
Errossafi, Amal; El Kihel, Abdellatif; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o684–o685; doi:10.1107/S2056989015015054

data_2241029
_publ_section_title
;
 Crystal structure of (<i>Z</i>)-ethyl
 3-[2-(5-methyl-7-nitro-1<i>H</i>-indole-2-carbonyl)hydrazinylidene]butanoate
;
_journal_coeditor_code           TK5378
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o684
_journal_page_last               o685
_journal_paper_doi               10.1107/S2056989015015054
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H18 N4 O5'
_chemical_formula_moiety         'C16 H18 N4 O5'
_chemical_formula_sum            'C16 H18 N4 O5'
_chemical_formula_weight         346.34
_chemical_name_systematic
;
(<i>Z</i>)-Ethyl
3-[2-(5-methyl-7-nitro-1<i>H</i>-indole-2-carbonyl)hydrazinylidene]butanoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                108.695(4)
_cell_angle_beta                 91.865(4)
_cell_angle_gamma                106.886(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4716(9)
_cell_length_b                   8.4722(7)
_cell_length_c                   13.0971(9)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.096
_cell_measurement_theta_min      2.537
_cell_volume                     843.81(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18286
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0590P)^2^+0.3197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                3120
_reflns_number_total             3676
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5378sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        843.80(13)
_cod_database_code               2241029
_cod_database_fobs_code          2241029