4-Nitrobenzyl 2-bromoacetate
Zhu, Kai; Liu, Hui; Wang, Yan-Hua; Han, Ping-Fang; Wei, Ping; Acta Crystallographica Section E 65 (2009) o1522–; doi:10.1107/S1600536809021187

data_2222356
_publ_section_title
;
 4-Nitrobenzyl 2-bromoacetate
;
_journal_coeditor_code           HK2706
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1522
_journal_paper_doi               10.1107/S1600536809021187
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H8 Br N O4'
_chemical_formula_moiety         'C9 H8 Br N O4'
_chemical_formula_sum            'C9 H8 Br N O4'
_chemical_formula_weight         274.07
_chemical_name_systematic
;
4-Nitrobenzyl 2-bromoacetate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 109.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.851(3)
_cell_length_b                   8.1590(16)
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_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2050.7(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
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_exptl_absorpt_correction_T_max  0.6904
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_diff_density_min         -0.457
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_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0541
_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^)+(0.044P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2222356
_cod_database_fobs_code          2222356