Structure and packing of aminoxyl and piperidinyl acrylamide monomers
Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615015946

data_2020106
_publ_section_title
;
 Structure and packing of aminoxyl and piperidinyl acrylamide monomers
;
_journal_coeditor_code           UK3117
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615015946
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H22 N2 O , H2 O'
_chemical_formula_moiety         'C12 H22 N2 O, H2 O'
_chemical_formula_sum            'C12 H24 N2 O2'
_chemical_formula_weight         228.33
_chemical_name_systematic
;
<i>N</i>-(2,2,6,6-Tetramethylpiperidin-4-yl)acrylamide monohydrate
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.527(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9763(3)
_cell_length_b                   10.3132(2)
_cell_length_c                   11.8550(3)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6550
_cell_measurement_theta_min      5.8940
_cell_volume                     1332.13(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), enCIFer (Allen <i>et al.</i>,
2004) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14047
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.962
_diffrn_reflns_theta_min         4.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0758P)^2^+0.5327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                2442
_reflns_number_total             2777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3117sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1332.12(6)
_cod_database_code               2020106
_cod_database_fobs_code          2020106
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              35322
_shelx_res_checksum              6032
_shelxl_version_number           2014/7