(<i>E</i>)-Ethyl 2-[2-(bromomethyl)phenyl]-2-(methoxyimino)acetate
Liang-zhong Xu; Wen-Zhao Bi; Kai Zhou; Acta Crystallographica Section E 63 (2007) o4686–o4686; doi:10.1107/S1600536807055869

data_2216534
_publ_section_title
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 (<i>E</i>)-Ethyl 2-[2-(bromomethyl)phenyl]-2-(methoxyimino)acetate
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_journal_coeditor_code           HG2343
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4686
_journal_page_last               o4686
_journal_paper_doi               10.1107/S1600536807055869
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H14 Br N O3'
_chemical_formula_moiety         'C12 H14 Br N O3'
_chemical_formula_sum            'C12 H14 Br N O3'
_chemical_formula_weight         300.15
_chemical_name_systematic
;
(<i>E</i>)-Ethyl 2-[2-(bromomethyl)phenyl]-2-(methoxyimino)acetate
;
_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                78.982(5)
_cell_angle_beta                 85.344(5)
_cell_angle_gamma                86.869(6)
_cell_formula_units_Z            2
_cell_length_a                   7.773(2)
_cell_length_b                   8.443(2)
_cell_length_c                   10.472(3)
_cell_measurement_reflns_used    757
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.63
_cell_volume                     671.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Sheldrick, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    3.056
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
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_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2343.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2216534
_cod_database_fobs_code          2216534