2-Azido-1-(4-nitrophenyl)ethanone
Yousuf, Sammer; Arshad, Muhammad; Butt, Hafiza Madiha; Saeed, Sumayya; Basha, Fatima Z.; Acta Crystallographica Section E 68 (2012) o1952–; doi:10.1107/S1600536812021241

data_2235228
_publ_section_title
;
 2-Azido-1-(4-nitrophenyl)ethanone
;
_journal_coeditor_code           RZ2752
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1952
_journal_paper_doi               10.1107/S1600536812021241
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H6 N4 O3'
_chemical_formula_moiety         'C8 H6 N4 O3'
_chemical_formula_sum            'C8 H6 N4 O3'
_chemical_formula_weight         206.17
_chemical_name_systematic
;
2-Azido-1-(4-nitrophenyl)ethanone
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6307(5)
_cell_length_b                   9.5168(6)
_cell_length_c                   12.4097(8)
_cell_measurement_reflns_used    1557
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      3.28
_cell_volume                     901.19(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4914
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.107
_refine_ls_abs_structure_details 'Flack (1983), 767 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1649
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0342P)^2^+0.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                1461
_reflns_number_total             1649
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2752.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2c 2ac'
_cod_database_code               2235228
_cod_database_fobs_code          2235228