Crystal structure of <i>N</i>-isopropyl-<i>N</i>-(phenyl)phenylglyoxylamide
Miyamoto, Hisakazu; Yamauchi, Genta; Ueno, Takuya; Uekusa, Hidehiro; Acta Crystallographica Section E 74 (2018) 1574–1576; doi:10.1107/S2056989018013762

data_2242675
_publ_section_title
;
 Crystal structure of
 <i>N</i>-isopropyl-<i>N</i>-(phenyl)phenylglyoxylamide
;
_journal_coeditor_code           IS5500
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1574
_journal_page_last               1576
_journal_paper_doi               10.1107/S2056989018013762
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C17 H17 N O2'
_chemical_formula_sum            'C17 H17 N O2'
_chemical_formula_weight         267.31
_chemical_name_common
;
<i>N</i>-Isopropyl-<i>N</i>-(phenyl)phenylglyoxylamide
;
_chemical_name_systematic
;
2-Oxo-<i>N</i>,2-diphenyl-<i>N</i>-(propan-2-yl)acetamide
;
_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   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 93.837(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8354(5)
_cell_length_b                   16.5123(14)
_cell_length_c                   15.1330(12)
_cell_measurement_reflns_used    13857
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      3.657
_cell_volume                     1454.9(2)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.657
_diffrn_source                   'rotating anode X-ray'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0737P)^2^+0.1802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                2572
_reflns_number_total             3316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5500sup1.cif
_cod_data_source_block           I
_cod_database_code               2242675
_cod_database_fobs_code          2242675
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              10325
_shelx_res_checksum              82639