Urea-Appended Amino Acid To Vitalize Yeast Growth, Enhance Fermentation, and Promote Ethanol Production.
Sasmal, Supriya; Roy Chowdhury, Srayoshi; Podder, Debasish; Haldar, Debasish; ACS omega 4 (2019) 13172–13179; doi:10.1021/acsomega.9b01260

data_4514980
_publ_section_title
;
 Urea-Appended Amino Acid To Vitalize Yeast Growth, Enhance Fermentation,
 and Promote Ethanol Production.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              13172
_journal_page_last               13179
_journal_paper_doi               10.1021/acsomega.9b01260
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration s
_chemical_formula_moiety         'C7 H17 N5 O4'
_chemical_formula_sum            'C7 H17 N5 O4'
_chemical_formula_weight         235.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.066(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5481(2)
_cell_length_b                   8.9419(3)
_cell_length_c                   7.9881(2)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.0070
_cell_measurement_theta_min      2.5260
_cell_volume                     537.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w   -122.00 -55.00   1.00    2.00    --  -25.76 178.00-180.00   67
  2  \w    -20.00  83.00   1.00    2.00    --   27.17 -99.00 150.00  103
  3  \w    -59.00 115.00   1.00    2.00    --   27.17  19.00 -60.00  174
  4  \w    -20.00  30.00   1.00    2.00    --  -25.76 -99.00 -60.00   50
  5  \w    -61.00 113.00   1.00    2.00    --   27.17 -19.00 150.00  174
  6  \w    -11.00 104.00   1.00    2.00    --   27.17  57.00  90.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098270000
_diffrn_orient_matrix_UB_12      0.0788777000
_diffrn_orient_matrix_UB_13      0.0005846000
_diffrn_orient_matrix_UB_21      -0.0722929000
_diffrn_orient_matrix_UB_22      0.0064708000
_diffrn_orient_matrix_UB_23      0.0516663000
_diffrn_orient_matrix_UB_31      0.0596049000
_diffrn_orient_matrix_UB_32      -0.0051123000
_diffrn_orient_matrix_UB_33      0.0725043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4729
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.556
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.25898
_exptl_crystal_size_mid          0.2359
_exptl_crystal_size_min          0.1158
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 767 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(6)
_refine_ls_extinction_coef       0.055(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0272P)^2^+0.1007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                1769
_reflns_number_total             1819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b01260_si_001.cif
_cod_data_source_block           uarg
_cod_database_code               4514980
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O'
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.970
_reflns_odcompleteness_completeness 93.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Fixed occupancy and ADP/Uiso:
 H4A, H4B
2.b Free rotating group:
 O4(H4E,H4F)
2.c Ternary CH refined with riding coordinates:
 C2(H2A)
2.d Secondary CH2 refined with riding coordinates:
 C4(H4C,H4D), C5(H5C,H5D), C6(H6A,H6B)
2.e Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3)
2.f X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B)
;
_shelx_res_checksum              5430
_shelx_hkl_checksum              45764
_olex2_date_sample_data_collection 2018-04-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.830