Crystal structure of <i>N</i>-(2,2,2-trichloro-1-hydroxyethyl)formamide
Mariyatra, Mahimaidoss Baby; Stoeckli-Evans, Helen; Acta Crystallographica Section E 71 (2015) 1501–1504; doi:10.1107/S2056989015020459

data_2241312
_publ_section_title
;
 Crystal structure of <i>N</i>-(2,2,2-trichloro-1-hydroxyethyl)formamide
;
_journal_coeditor_code           HG5462
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1501
_journal_page_last               1504
_journal_paper_doi               10.1107/S2056989015020459
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C3 H4 Cl3 N O2'
_chemical_formula_moiety         'C3 H4 Cl3 N O2'
_chemical_formula_sum            'C3 H4 Cl3 N O2'
_chemical_formula_weight         192.42
_chemical_name_systematic
;
<i>N</i>-(2,2,2-Trichloro-1-hydroxyethyl)formamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 114.413(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7964(8)
_cell_length_b                   9.0798(7)
_cell_length_c                   12.2453(7)
_cell_measurement_reflns_used    22309
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.62
_cell_volume                     1396.80(16)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
PLATON  (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16347
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_min         1.621
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS in PLATON; Spek, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.548
_refine_ls_extinction_coef       0.0089(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+1.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2468
_reflns_number_total             2645
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5462sup1.cif
_cod_data_source_block           I
_cod_database_code               2241312
_cod_database_fobs_code          2241312
_shelx_hkl_checksum              27069
_shelx_res_checksum              50438
_shelxl_version_number           2014/6