Crystal structure of <i>N</i>-(2-hydroxyethyl)-5-nitroisophthalamic acid monohydrate
Zou, Pei; Wang, Hong-Yong; Luo, Shi-Neng; Liu, Ya-Ling; Shen, Yong-Jia; Acta Crystallographica Section E 70 (2014) o1205–o1206; doi:10.1107/S160053681402337X

data_2240129
_publ_section_title
;
 Crystal structure of <i>N</i>-(2-hydroxyethyl)-5-nitroisophthalamic acid
 monohydrate
;
_journal_coeditor_code           XU5826
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1205
_journal_page_last               o1206
_journal_paper_doi               10.1107/S160053681402337X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H10 N2 O6, H2 O'
_chemical_formula_moiety         'C10 H10 N2 O6, H2 O'
_chemical_formula_sum            'C10 H12 N2 O7'
_chemical_formula_weight         272.22
_chemical_name_systematic
;
<i>N</i>-(2-Hydroxyethyl)-5-nitroisophthalamic acid monohydrate
;
_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                106.581(8)
_cell_angle_beta                 101.466(9)
_cell_angle_gamma                93.692(4)
_cell_formula_units_Z            2
_cell_length_a                   6.449(3)
_cell_length_b                   8.670(5)
_cell_length_c                   11.051(6)
_cell_measurement_reflns_used    2242
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.476
_cell_measurement_theta_min      2.472
_cell_volume                     575.5(5)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8661
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0516P)^2^+0.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2826
_reflns_number_total             3775
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5826sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        575.6(5)
_cod_database_code               2240129
_cod_database_fobs_code          2240129