5-Nitro-1-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
Ouzidan, Younes; Kandri Rodi, Youssef; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o1240–; doi:10.1107/S1600536812013177

data_2234133
_publ_section_title
;
 5-Nitro-1-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
;
_journal_coeditor_code           BT5859
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1240
_journal_paper_doi               10.1107/S1600536812013177
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H7 N3 O3'
_chemical_formula_moiety         'C10 H7 N3 O3'
_chemical_formula_sum            'C10 H7 N3 O3'
_chemical_formula_weight         217.19
_chemical_name_systematic
;
5-Nitro-1-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
;
_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                100.9780(10)
_cell_angle_beta                 92.0470(10)
_cell_angle_gamma                109.0430(10)
_cell_formula_units_Z            4
_cell_length_a                   7.2541(2)
_cell_length_b                   10.0362(2)
_cell_length_c                   14.6793(3)
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.042
_cell_measurement_theta_min      2.198
_cell_volume                     986.20(4)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX DUO'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20686
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.2589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                2855
_reflns_number_total             4506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5859.cif
_cod_data_source_block           I
_cod_database_code               2234133
_cod_database_fobs_code          2234133