<i>N</i>-(5-Chloro-2-hydroxyphenyl)-<i>N</i>'-(3-hydroxypropyl)oxalamide
Wang, Chang-Kai; Zheng, Kang; Li, Yan-Tuan; Wu, Zhi-Yong; IUCrData 1 (2016) x160737–; doi:10.1107/S2414314616007379

data_1543279
_publ_section_title
;
 <i>N</i>-(5-Chloro-2-hydroxyphenyl)-<i>N</i>'-(3-hydroxypropyl)oxalamide
;
_journal_coeditor_code           SJ4028
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160737
_journal_paper_doi               10.1107/S2414314616007379
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H13 Cl N2 O4'
_chemical_formula_moiety         'C11 H13 Cl N2 O4'
_chemical_formula_sum            'C11 H13 Cl N2 O4'
_chemical_formula_weight         272.68
_chemical_name_systematic
;
<i>N</i>-(5-Chloro-2-hydroxyphenyl)-<i>N</i>'-(3-hydroxypropyl)ethanediamide
;
_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'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.896(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1422(14)
_cell_length_b                   18.117(4)
_cell_length_c                   11.061(2)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.022
_cell_measurement_theta_min      3.541
_cell_volume                     1216.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
XP in SHELXTL  (Sheldrick, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10616
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         3.541
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0419P)^2^+0.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                1672
_reflns_number_total             2779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4028sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1216.0(5)
_cod_database_code               1543279
_cod_database_fobs_code          1543279
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              94773
_shelx_res_checksum              11601