<i>N</i>^4^,5-Dimethyl-2'-deoxycytidine
Audette, Gerald F.; Kumar, Sashi V.P.; Gupta, Sagar V.; Quail, J. Wilson; Acta Crystallographica Section C 54 (1998) 1987–1990; doi:10.1107/S0108270198008026

data_2007919
_publ_section_title
;
 <i>N</i>^4^,5-Dimethyl-2'-deoxycytidine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1987
_journal_page_last               1990
_journal_paper_doi               10.1107/S0108270198008026
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C11 N3 O4 H17 '
_chemical_formula_sum            'C11 H17 N3 O4'
_chemical_formula_weight         255.27
_chemical_name_systematic
;
1-(4-hydroxy-5-hydroxymethyltetrahydrofuran-2-yl)-5-methyl-4-methylamino-
(1H)-pyrimidin-2-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.436(2)
_cell_length_b                   8.438(2)
_cell_length_c                   19.607(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      8.30
_cell_volume                     1230.2(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction
'Xtal3.4 (Hall et al., 1995), NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  'NRCVAX, SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    Xtal3.4
_diffrn_ambient_temperature      287
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\w scan '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2920
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '100 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             544.26
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack  (1983) parameter = -1.0(13)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                1942
_reflns_number_total             2487
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fg1466.cif
_cod_data_source_block           nm5m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0710P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1230.1(5)
_cod_original_formula_sum        'C11 N3 O4 H17 '
_cod_database_code               2007919