The analogy between CO and C(CN)2. Part 2.1 Structural properties of N,N-dialkylaminobenzamides and the analogously substituted 2-(phenylmethylene)propanedinitriles
Karlsen, Hege; Kolsaker, Per; Rømming, Christian; Uggerud, Einar; Journal of the Chemical Society, Perkin Transactions 2  (2002) 404–; doi:10.1039/b105532c

data_7204197
_publ_section_title
;
 The analogy between C&#xE001;O and C(CN)2. Part 2.1 Structural
 properties of N,N-dialkylaminobenzamides and the analogously
 substituted 2-(phenylmethylene)propanedinitriles
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              404
_journal_paper_doi               10.1039/b105532c
_journal_year                    2002
_chemical_formula_sum            'C9 H11 N O'
_chemical_formula_weight         149.19
_chemical_name_systematic
; 
N,N-dimetyl-benzamide 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6312(5)
_cell_length_b                   7.6519(6)
_cell_length_c                   16.3025(13)
_cell_measurement_temperature    293(2)
_cell_volume                     827.21(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16518
_diffrn_reflns_theta_full        40.01
_diffrn_reflns_theta_max         40.01
_diffrn_reflns_theta_min         8.23
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0400P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                4433
_reflns_number_total             4831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105532c.txt
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7204197