Novel valproic aminophenol amides with enhanced glial cell viability effect
Alpuche-García, Andrea; Dávila-González, Xochitl; Arregui, Leticia; Beltrán, Hiram I.; RSC Adv. 7 (2017) 12391–; doi:10.1039/C7RA00048K

data_7227731
_publ_section_title
;
 Novel valproic aminophenol amides with enhanced glial cell viability
 effect
;
_journal_issue                   20
_journal_name_full               'RSC Adv.'
_journal_page_first              12391
_journal_paper_doi               10.1039/C7RA00048K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C15 H23 N O2'
_chemical_formula_sum            'C15 H23 N O2'
_chemical_formula_weight         249.36
_chemical_melting_point          373.15
_chemical_name_common            VA2
_chemical_name_systematic
;
N-(5-methyl-2-hydroxyphenyl)-2-propylpentanamide
;
_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_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2017-01-02 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5924(17)
_cell_length_b                   12.938(3)
_cell_length_c                   14.250(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.42
_cell_measurement_theta_min      56.80
_cell_volume                     1584.2(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9814
_diffrn_measured_fraction_theta_max 0.9782
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22986
_diffrn_reflns_theta_full        27.5545
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         4.87
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.748388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0353 before and 0.0316 after correction.
The Ratio of minimum to maximum transmission is 0.7484.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.0455
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             544.2481
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.1860
_refine_diff_density_min         -0.1538
_refine_diff_density_rms         0.0355
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_d_res_high            0.7682
_refine_ls_d_res_low             4.1834
_refine_ls_goodness_of_fit_ref   1.0912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.0864
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.1098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.979
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                2413
_reflns_number_total             3584
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7ra00048k1.cif
_cod_data_source_block           VA3
_cod_original_cell_volume        1584.1(6)
_cod_database_code               7227731
_shelxl_version_number           2014-3