(<i>E</i>)-1-(Pyridin-4-yl)propan-1-one oxime
Eitel, Michael; Schollmeyer, Dieter; Koch, Pierre; IUCrData 1 (2016) x160803–; doi:10.1107/S2414314616008038

data_1543461
_publ_section_title
;
 (<i>E</i>)-1-(Pyridin-4-yl)propan-1-one oxime
;
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160803
_journal_paper_doi               10.1107/S2414314616008038
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H10 N2 O'
_chemical_formula_moiety         'C8 H10 N2 O'
_chemical_formula_sum            'C8 H10 N2 O'
_chemical_formula_weight         150.18
_chemical_name_systematic
;
(<i>E</i>)-1-(Pyridin-4-yl)propan-1-one oxime
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9149(3)
_cell_length_b                   9.3676(4)
_cell_length_c                   21.6431(8)
_cell_measurement_reflns_used    42392
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      68.56
_cell_measurement_theta_min      4.09
_cell_volume                     1604.70(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2011)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15705
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.476
_diffrn_reflns_theta_min         4.085
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.145
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1114 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.2424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                2734
_reflns_number_total             2797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4011sup1.cif
_cod_data_source_block           I
_cod_database_code               1543461
_cod_database_fobs_code          1543461
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.875
_shelx_hkl_checksum              52273
_shelx_res_checksum              62114
_shelxl_version_number           2.013