Y-shaped potential third-order nonlinear optical material – 3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: an analysis of structural, spectroscopic and docking studies
Poojith, Nuthalapati; Potla, Krishna Murthy; Osório, Francisco A. P.; Valverde, Clodoaldo; Vankayalapati, Suneetha; Suchetan, P. A.; Raja, M.; New Journal of Chemistry 44 (2020) 18185–18198; doi:10.1039/D0NJ02658A

data_7060016
_publ_section_title
;
 Y-shaped potential third-order nonlinear optical material --
 3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: an analysis of structural,
 spectroscopic and docking studies
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18185
_journal_page_last               18198
_journal_paper_doi               10.1039/D0NJ02658A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C9 H17 N O3'
_chemical_formula_weight         187.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.639(2)
_cell_length_b                   14.006(4)
_cell_length_c                   8.727(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1055.9(5)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5636
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.269
_diffrn_reflns_theta_min         2.770
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             408
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0833
_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^)+(0.1227P)^2^+0.1891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2546
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                1308
_reflns_number_total             2590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02658a3.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7060016.cif.'
_cod_original_cell_volume        1056.0(5)
_cod_database_code               7060016
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              62805