<i>N</i>-Nitrosomelatonin
Turjanski, Adrián; Chaia, Zulema Débora; Doctorovich, Fabio; Estrin, Dario; Rosenstein, Ruth; Piro, Oscar E.; Acta Crystallographica Section C 56 (2000) 682–683; doi:10.1107/S010827010000456X

data_2010981
_publ_section_title
;
 <i>N</i>-Nitrosomelatonin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              682
_journal_page_last               683
_journal_paper_doi               10.1107/S010827010000456X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H15 N3 O3'
_chemical_formula_sum            'C13 H15 N3 O3'
_chemical_formula_weight         261.28
_chemical_name_systematic
;
 N-nitrosomelatonin
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.580(5)
_cell_length_b                   9.488(2)
_cell_length_c                   20.266(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.71
_cell_measurement_theta_min      9.80
_cell_volume                     2573.7(14)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3178
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .28
_refine_diff_density_max         .15
_refine_diff_density_min         -.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.014
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .042
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0594P)^2^+1.79P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .151
_refine_ls_wR_factor_ref         .109
_reflns_number_gt                2015
_reflns_number_total             3094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1515.cif
_cod_data_source_block           I
_cod_original_cell_volume        2574.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010981