#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001720
loop_
_publ_author_name
'Xiao, G.'
'van der Helm, D.'
'Hider, R. C.'
'Dobbin, P. S.'
_publ_section_title
;
 3-[1-(Ethylamino)ethylidene]-6-methyl-3H-pyran-2,4-dione
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              980
_journal_page_last               982
_journal_paper_doi               10.1107/S0108270192010928
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H13 N O3'
_chemical_formula_weight         195.11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           SHELXS86
_cell_angle_alpha                90
_cell_angle_beta                 109.528(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0846(2)
_cell_length_b                   27.3740(10)
_cell_length_c                   7.4008(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      23
_cell_volume                     970.83(7)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2001
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.32
_refine_ls_goodness_of_fit_obs   2.60
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1862
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1862
_reflns_number_total             2001
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            st1027.cif
_cod_data_source_block           st1027_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        970.8(8)
_cod_original_formula_sum        'C10 H13 N1 O3'
_cod_database_code               2001720
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .0818(2) .38372(3) .72570(10) .0267(3)
C(2) -.1120(2) .34864(4) .62720(10) .0240(4)
C(3) -.3749(2) .36544(4) .49710(10) .0213(4)
C(4) -.4238(2) .41726(4) .4652(2) .0245(4)
C(5) -.2116(3) .44994(4) .5809(2) .0277(4)
C(6) .0262(3) .43274(4) .7054(2) .0256(4)
O(7) -.0304(2) .30678(3) .66430(10) .0352(3)
C(8) -.5871(2) .33092(4) .39780(10) .0215(4)
N(9) -.8162(2) .34749(4) .27040(10) .0246(3)
C(10) -1.0550(3) .31907(5) .1500(2) .0294(4)
C(11) -1.2832(3) .35355(5) .0377(2) .0307(4)
C(12) -.5596(3) .27711(4) .4351(2) .0284(4)
O(13) -.6419(2) .43477(3) .34450(10) .0333(3)
C(14) .2566(3) .46229(5) .8366(2) .0355(5)
H(5) -.245(3) .4842(6) .566(2) .029(4)
H(9) -.824(5) .3788(9) .257(3) .022(7)
H(10A) -.988(3) .2988(6) .064(2) .029(4)
H(10B) -1.124(3) .2967(6) .231(2) .027(4)
H(11A) -1.211(4) .3772(6) -.040(2) .041(4)
H(11B) -1.343(4) .3734(6) .125(2) .045(5)
H(11C) -1.440(4) .3342(7) -.043(3) .051(5)
H(12A) -.720(5) .2587(7) .353(3) .057(5)
H(12B) -.537(4) .2708(7) .566(3) .058(5)
H(12C) -.394(4) .2636(7) .406(3) .047(5)
H(14A) .282(4) .4523(6) .968(2) .043(4)
H(14B) .208(4) .4968(7) .816(3) .050(5)
H(14C) .433(4) .4557(8) .811(3) .061(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(2) C(3) 117.80(9) yes
O(1) C(2) O(7) 113.70(10) yes
O(1) C(6) C(5) 121.80(10) yes
O(1) C(6) C(14) 111.90(10) yes
C(2) O(1) C(6) 122.26(9) yes
C(2) C(3) C(4) 119.60(10) yes
C(2) C(3) C(8) 120.20(10) yes
C(3) C(2) O(7) 128.50(10) yes
C(3) C(4) C(5) 117.30(10) yes
C(3) C(4) O(13) 123.40(10) yes
C(3) C(8) N(9) 118.40(10) yes
C(3) C(8) C(12) 123.00(10) yes
C(4) C(3) C(8) 120.20(10) yes
C(4) C(5) C(6) 121.00(10) yes
C(5) C(4) O(13) 119.40(10) yes
C(5) C(6) C(14) 126.30(10) yes
C(8) N(9) C(10) 127.60(10) yes
N(9) C(8) C(12) 118.60(10) yes
N(9) C(10) C(11) 109.30(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.3940(10) yes
O(1) C(6) 1.3690(10) yes
C(2) C(3) 1.438(2) yes
C(2) O(7) 1.2180(10) yes
C(3) C(4) 1.446(2) yes
C(3) C(8) 1.438(2) yes
C(4) C(5) 1.442(2) yes
C(4) O(13) 1.2630(10) yes
C(5) C(6) 1.337(2) yes
C(6) C(14) 1.486(2) yes
C(8) N(9) 1.3110(10) yes
C(8) C(12) 1.497(2) yes
N(9) C(10) 1.467(2) yes
C(10) C(11) 1.511(2) yes
