Crystal structure of 4-amino-2,6-dichlorophenol
McDonald, Kyle J.; Desikan, Vasumathi; Golen, James A.; Manke, David R.; Acta Crystallographica Section E 71 (2015) o406–; doi:10.1107/S2056989015009172

data_2240752
_publ_section_title
;
 Crystal structure of 4-amino-2,6-dichlorophenol
;
_journal_coeditor_code           FF2137
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o406
_journal_paper_doi               10.1107/S2056989015009172
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H5 Cl2 N O'
_chemical_formula_moiety         'C6 H5 Cl2 N O'
_chemical_formula_sum            'C6 H5 Cl2 N O'
_chemical_formula_weight         178.02
_chemical_name_systematic        4-Amino-2,6-dichlorophenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_cell_length_c                   13.2291(13)
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_cell_measurement_temperature    120.15
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_computing_cell_refinement
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SAINT (Bruker, 2014)
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_computing_data_collection
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APEX2 (Bruker, 2014)
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SAINT (Bruker, 2014)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
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SHELXL2014 (Sheldrick, 2015) and <i>olex2.refine</i> (Bourhis <i>et
al.</i>,  2015)
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_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
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_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS MX'
_diffrn_radiation_source         'microfocus Cu'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_limit_h_max       5
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;
(SADABS; Bruker, 2014)
;
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.1912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>=2\s(I)
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